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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
CC1CCCCC12CCCC2c1ccncc1
C16H23N
MolWeight229.37
TPSA12.89
logP4.55
QED0.69
SAscore3.95
Similarity0.39
O=C1CCCCCNC(c2ccncc2)CCCC1
C16H24N2O
MolWeight260.38
TPSA41.99
logP3.42
QED0.84
SAscore3.23
Similarity0.35
O=C1CC(c2ccncc2)CN(c2ccsc2)C1
C14H14N2OS
MolWeight258.35
TPSA33.2
logP2.71
QED0.83
SAscore3.19
Similarity0.35
c1ccc(C2CCCNC2)cc1
C11H15N
MolWeight161.25
TPSA12.03
logP2.15
QED0.67
SAscore2.25
Similarity0.33
Oc1cc(C2CCCOC2)ccn1
C10H13NO2
MolWeight179.22
TPSA42.35
logP1.68
QED0.71
SAscore3.19
Similarity0.32
CC=C1CCCC2(c3ccncc3)CC=C12
C15H17N
MolWeight211.31
TPSA12.89
logP3.78
QED0.69
SAscore3.66
Similarity0.3
Nc1ccc(N2C[C@@H](O)[C@H](c3ccncc3)C2=O)s1
C13H13N3O2S
MolWeight275.33
TPSA79.45
logP1.22
QED0.86
SAscore3.83
Similarity0.27
C=C1C=C(C2CCSC2=O)C=C1c1ccncc1
C15H13NOS
MolWeight255.34
TPSA29.96
logP3.24
QED0.81
SAscore3.92
Similarity0.26
COc1cc(C2CCCSC2)ccc1I
C12H15IOS
MolWeight334.22
TPSA9.23
logP3.91
QED0.76
SAscore3.02
Similarity0.25
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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
???
Check Acidbase
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nHA1
???
nHD0
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nRot1
???
nRing2
???
MaxRing6
???
nHet2
???
fChar1
???
nRig12
???
Flexibility0.083
???
Stereo Centers1
???
TPSA12.89
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logS-2.154
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logP2.044
???
Medicinal Chemistry
QED0.669
???
SAscore4.18
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SCscore2.8
???
Fsp30.5
???
NPscore-0.374
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Lipinski RuleAccepted
???
Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleAccepted
???
PAINS0 alert(s)
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ALARM NMR Rule1 alert(s)
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BMS Rule2 alert(s)
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Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.501
???
MDCK Permeability-1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB58.295%
???
VD3.347
???
BBB Penetration+++
???
Fu68.022%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
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Excretion
CL2.264
???
T1/20.156
???
Toxicity
hERG Blockers---
???
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
???
IGC501.016
???
LC50FM3.692
???
LC50DM10.154
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Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
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NR-AhR---
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NR-Aromatase--
???
NR-ER---
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NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5--
???
SR-HSE---
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SR-MMP---
???
SR-p53---
???
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)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???