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c1ccncc1
c1ccncc1
Optimized 10
c1ccnccc(-c2ccccn2)ncc1
C13H11N3
MolWeight209.25
TPSA38.67
logP2.66
QED0.72
SAscore2.19
Similarity0.35
c1ccc(Sc2ccncc2)cc1
C11H9NS
MolWeight187.27
TPSA12.89
logP3.23
QED0.72
SAscore1.8
Similarity0.33
CNC1=C(C)CN=C1c1ccncccccn1
C14H16N4
MolWeight240.31
TPSA50.17
logP1.9
QED0.86
SAscore3.17
Similarity0.32
c1ccc(Sc2ccccn2)nc1
C10H8N2S
MolWeight188.26
TPSA25.78
logP2.63
QED0.72
SAscore2.07
Similarity0.3
c1ccc(COCc2ccncc2)cc1
C13H13NO
MolWeight199.25
TPSA22.12
logP2.8
QED0.76
SAscore1.56
Similarity0.29
c1cncc(-c2ccncc2)c1
C10H8N2
MolWeight156.19
TPSA25.78
logP2.14
QED0.63
SAscore1.69
Similarity0.29
C(=Cc1ncccn1)c1ccccc1
C12H10N2
MolWeight182.23
TPSA25.78
logP2.65
QED0.71
SAscore2.11
Similarity0.25
c1ccc2c(c1)ncn2-c1ccncc1
C12H9N3
MolWeight195.22
TPSA30.71
logP2.42
QED0.6
SAscore1.94
Similarity0.24
Cc1ccccc1CNCc1ccncc1
C14H16N2
MolWeight212.3
TPSA24.92
logP2.68
QED0.84
SAscore1.69
Similarity0.23
c1cnn(CNCc2ccncc2)c1
C10H12N4
MolWeight188.23
TPSA42.74
logP1.02
QED0.78
SAscore2.5
Similarity0.22
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)79.1
???
Molecular Refractivity (MR)24.237
???
Volume79
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Density1.001
???
pKa7.566
???
Check Acidbase
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nHA1
???
nHD0
???
nRot0
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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
???
logP1.082
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Medicinal Chemistry
QED0.453
???
SAscore1.372
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SCscore1.018
???
Fsp30.0
???
NPscore-1.138
???
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
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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---
???