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c1cc(C2CCC[Br+]C2)ccn1
c1cc(C2CCC[Br+]C2)ccn1
Optimized 10
CN=C(O)C1CCCC(c2ccncc2)C1
C13H18N2O
MolWeight218.3
TPSA45.48
logP2.94
QED0.61
SAscore3.44
Similarity0.49
c1cc(C2CC3CCC2NC3)ccn1
C12H16N2
MolWeight188.27
TPSA24.92
logP1.94
QED0.73
SAscore4.25
Similarity0.42
CC1CCCCC12CCCC2c1ccncc1
C16H23N
MolWeight229.37
TPSA12.89
logP4.55
QED0.69
SAscore3.95
Similarity0.39
O=C1CC(c2ccncc2)CN(c2ccsc2)C1
C14H14N2OS
MolWeight258.35
TPSA33.2
logP2.71
QED0.83
SAscore3.19
Similarity0.35
Oc1cc(C2CCCOC2)ccn1
C10H13NO2
MolWeight179.22
TPSA42.35
logP1.68
QED0.71
SAscore3.19
Similarity0.32
C1=CC(c2ccncc2)=CC1
C10H9N
MolWeight143.19
TPSA12.89
logP2.42
QED0.59
SAscore2.63
Similarity0.28
ClC1=NCCC=C1c1ccncc1
C10H9ClN2
MolWeight192.65
TPSA25.25
logP2.51
QED0.67
SAscore3.0
Similarity0.28
Brc1cnccc1C1CCCN(C2CCC2)C1
C14H19BrN2
MolWeight295.22
TPSA16.13
logP3.58
QED0.83
SAscore2.89
Similarity0.27
Nc1ccc(N2C[C@@H](O)[C@H](c3ccncc3)C2=O)s1
C13H13N3O2S
MolWeight275.33
TPSA79.45
logP1.22
QED0.86
SAscore3.83
Similarity0.27
COc1cc(C2CCCSC2)ccc1I
C12H15IOS
MolWeight334.22
TPSA9.23
logP3.91
QED0.76
SAscore3.02
Similarity0.25
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)227.12
???
Molecular Refractivity (MR)45.946
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Volume174
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Density1.305
???
pKa8.688
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Check Acidbase
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nHA1
???
nHD0
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nRot1
???
nRing2
???
MaxRing6
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nHet2
???
fChar1
???
nRig12
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Flexibility0.083
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Stereo Centers1
???
TPSA12.89
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logS-2.154
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logP2.044
???
Medicinal Chemistry
QED0.669
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SAscore4.18
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SCscore2.8
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Fsp30.5
???
NPscore-0.374
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Lipinski RuleAccepted
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Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleAccepted
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PAINS0 alert(s)
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ALARM NMR Rule1 alert(s)
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BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.501
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MDCK Permeability-1.6e-05
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Pgp-inhibitor---
???
Pgp-substrate---
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HIA+++
???
F20%+++
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F30%+++
???
Distribution
PPB58.295%
???
VD3.347
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BBB Penetration+++
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Fu68.022%
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Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
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CYP2C9 inhibitor---
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CYP2C9 substrate--
???
CYP3A4 inhibitor--
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CYP3A4 substrate--
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Excretion
CL2.264
???
T1/20.156
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Toxicity
hERG Blockers---
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H-HT+
???
DILI+
???
AMES Toxicity---
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FDAMDD++
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Skin Sensitization++
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Carcinogencity++
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Eye Corrosion-
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Eye Irritation++
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Environmental Toxicity
Bioconcentration Factors1.176
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IGC501.016
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LC50FM3.692
???
LC50DM10.154
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Tox21 Pathway
NR-AR---
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NR-AR-LBD---
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NR-AhR---
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NR-Aromatase--
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NR-ER---
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NR-ER-LBD---
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NR-PPAR-gamma---
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SR-ARE---
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SR-ATAD5--
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SR-HSE---
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SR-MMP---
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SR-p53---
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Toxicophore Rules
Acute Toxicity Rule0 alert(s)
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Genotoxic Carcinogenicity Rule4 alert(s)
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NonGenotoxic Carcinogenicity Rule1 alert(s)
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Skin Sensitization Rule2 alert(s)
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Aquatic Toxicity Rule1 alert(s)
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NonBiodegradable Rule1 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???