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c1ccc2ccccc2c1
c1ccc2ccccc2c1
Optimized 10
c1ccc2cc(-c3cccc4ccccc34)ccc2c1
C20H14
MolWeight254.33
TPSA0.0
logP5.66
QED0.41
SAscore1.51
Similarity0.48
c1ccc(CNc2ccc3ccccc3c2)cc1
C17H15N
MolWeight233.31
TPSA12.03
logP4.45
QED0.7
SAscore1.42
Similarity0.47
Cc1ccccc1[C@H](N)c1ccc2ccccc2c1
C18H17N
MolWeight247.34
TPSA26.02
logP4.2
QED0.72
SAscore2.19
Similarity0.47
CC(N)c1cccc2ccccc12
C12H13N
MolWeight171.24
TPSA26.02
logP2.86
QED0.7
SAscore2.06
Similarity0.46
Brc1cccnc2ccccc2ccc1
C13H10BrN
MolWeight260.13
TPSA12.89
logP4.12
QED0.69
SAscore1.92
Similarity0.45
Cc1ncccc1-c1ccc2ccccc2c1
C16H13N
MolWeight219.29
TPSA12.89
logP4.21
QED0.6
SAscore1.71
Similarity0.43
Cc1ccccc1COc1ccccc1C
C15H16O
MolWeight212.29
TPSA9.23
logP3.88
QED0.75
SAscore1.42
Similarity0.41
Cn1nc2ccccc2c1-c1ccccc1
C14H12N2
MolWeight208.26
TPSA17.82
logP3.24
QED0.6
SAscore1.85
Similarity0.4
c1ccc(CN2Cc3ccccc3C2)cc1
C15H15N
MolWeight209.29
TPSA3.24
logP3.2
QED0.73
SAscore1.53
Similarity0.39
CNC(=O)C(C)(c1ccccc1)c1ccccc1
C16H17NO
MolWeight239.32
TPSA29.1
logP2.74
QED0.88
SAscore2.0
Similarity0.37
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)128.17
???
Molecular Refractivity (MR)43.948
???
Volume126
???
Density1.017
???
pKa6.241
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing2
???
MaxRing10
???
nHet0
???
fChar0
???
nRig11
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-3.518
???
logP2.84
???
Medicinal Chemistry
QED0.511
???
SAscore1.0
???
SCscore1.658
???
Fsp30.0
???
NPscore-0.251
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.661
???
MDCK Permeability-2.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.058%
???
VD6.687
???
BBB Penetration+
???
Fu27.848%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL2.25
???
T1/20.022
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.511
???
IGC500.59
???
LC50FM4.445
???
LC50DM8.587
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???