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c1ccncc1
c1ccncc1
Optimized 10
c1ccc(Cc2ccncc2)cc1
C12H11N
MolWeight169.23
TPSA12.89
logP2.67
QED0.67
SAscore1.44
Similarity0.33
CNC1=C(C)CN=C1c1ccncccccn1
C14H16N4
MolWeight240.31
TPSA50.17
logP1.9
QED0.86
SAscore3.17
Similarity0.32
c1cncc(-c2ccncc2)c1
C10H8N2
MolWeight156.19
TPSA25.78
logP2.14
QED0.63
SAscore1.69
Similarity0.29
c1ccc(COc2ccncc2)nc1
C11H10N2O
MolWeight186.21
TPSA35.01
logP2.06
QED0.73
SAscore1.79
Similarity0.28
O=C(CCc1ccccc1)c1ccncc1
C14H13NO
MolWeight211.26
TPSA29.96
logP2.9
QED0.73
SAscore1.59
Similarity0.27
C(=Cc1ccccn1)NCc1cccnc1
C13H13N3
MolWeight211.27
TPSA37.81
logP2.24
QED0.84
SAscore2.43
Similarity0.27
C(=Cc1ncccn1)c1ccccc1
C12H10N2
MolWeight182.23
TPSA25.78
logP2.65
QED0.71
SAscore2.11
Similarity0.25
Cc1ccccc1Cc1cccccccnc1
C17H17N
MolWeight235.33
TPSA12.89
logP4.11
QED0.76
SAscore1.96
Similarity0.25
Oc1ccccc1-c1ncccn1
C10H8N2O
MolWeight172.19
TPSA46.01
logP1.85
QED0.71
SAscore1.92
Similarity0.24
c1ccc2c(c1)ncn2-c1ccncc1
C12H9N3
MolWeight195.22
TPSA30.71
logP2.42
QED0.6
SAscore1.94
Similarity0.24
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)79.1
???
Molecular Refractivity (MR)24.237
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Volume79
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Density1.001
???
pKa7.566
???
Check Acidbase
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nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig6
???
Flexibility0.0
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Stereo Centers0
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TPSA12.89
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logS1.106
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logP1.082
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Medicinal Chemistry
QED0.453
???
SAscore1.372
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SCscore1.018
???
Fsp30.0
???
NPscore-1.138
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Lipinski RuleAccepted
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Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
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Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.705
???
MDCK Permeability-3.5e-05
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Pgp-inhibitor---
???
Pgp-substrate+++
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HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB49.891%
???
VD1.97
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BBB Penetration+
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Fu53.976%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
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Excretion
CL1.835
???
T1/20.002
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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 Factors0.807
???
IGC50-0.661
???
LC50FM2.757
???
LC50DM7.919
???
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---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
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Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 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---
???