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Cc1cc(Br)c(O)c2ncccc12
Cc1cc(Br)c(O)c2ncccc12
Optimized 10
Cc1cc(Br)c(O)c2nocc12
C8H6BrNO2
MolWeight226.96
TPSA46.26
logP2.41
QED0.75
SAscore3.07
Similarity0.53
Cc1cc(Br)c(O)c2ncccc2n(C)c2nc(Br)ccc12
C16H13Br2N3O
MolWeight420.94
TPSA50.94
logP4.72
QED0.53
SAscore3.08
Similarity0.52
Cc1cc(Br)c(O)c(C)c1-c1ccccn1
C13H12BrNO
MolWeight277.01
TPSA33.12
logP3.41
QED0.86
SAscore2.3
Similarity0.51
Cc1cc(Br)c(O)c(O)c1-c1ncccn1
C11H9BrN2O2
MolWeight279.98
TPSA66.24
logP2.58
QED0.79
SAscore2.56
Similarity0.48
Cc1cc(Br)c(O)cc1Cc1cc(O)nc2cccnc12
C16H13BrN2O2
MolWeight344.02
TPSA66.24
logP3.55
QED0.74
SAscore2.73
Similarity0.42
CC1=CC(Br)=C(O)c2ncccc2C1
C11H10BrNO
MolWeight250.99
TPSA33.12
logP2.85
QED0.77
SAscore3.05
Similarity0.42
Cc1cc(Br)c(O)n([C@H]2CSc3ncccc32)c1=O
C13H11BrN2O2S
MolWeight337.97
TPSA55.12
logP3.05
QED0.87
SAscore3.68
Similarity0.41
Cc1ccc(O)c(C)cc(Br)c(O)cn1
C11H12BrNO2
MolWeight269.01
TPSA53.35
logP2.71
QED0.76
SAscore2.76
Similarity0.41
Cc1cc(Br)c(O)cncccc1Cc1cc(Br)c(O)c2ncccc1c2=O
C21H16Br2N2O3
MolWeight501.95
TPSA83.31
logP4.65
QED0.52
SAscore3.9
Similarity0.41
Cc1cc(Br)c(F)cc1S(=O)(=O)Nc1ncccc1O
C12H10BrFN2O3S
MolWeight359.96
TPSA79.29
logP2.99
QED0.88
SAscore2.39
Similarity0.41
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)238.08
???
Molecular Refractivity (MR)55.845
???
Volume166
???
Density1.434
???
pKa5.441
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot0
???
nRing2
???
MaxRing10
???
nHet3
???
fChar0
???
nRig11
???
Flexibility0.0
???
Stereo Centers0
???
TPSA33.12
???
logS-3.885
???
logP3.011
???
Medicinal Chemistry
QED0.765
???
SAscore2.138
???
SCscore2.392
???
Fsp30.1
???
NPscore-0.593
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability1.192
???
MDCK Permeability1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB85.089%
???
VD1.782
???
BBB Penetration-
???
Fu21.196%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.166
???
T1/20.607
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity-
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion--
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.459
???
IGC501.014
???
LC50FM4.911
???
LC50DM10.145
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR++
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma--
???
SR-ARE+
???
SR-ATAD5---
???
SR-HSE++
???
SR-MMP-
???
SR-p53+
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???