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CNC1Cc2ccccc2C(c2ccccc2)C1
CNC1Cc2ccccc2C(c2ccccc2)C1
Optimized 10
CNC1Cc2ccccc2C(c2ccccc2)CC(C(=O)O)C1
C20H23NO2
MolWeight309.17
TPSA49.33
logP3.31
QED0.91
SAscore3.12
Similarity0.78
CNC1Cc2ccccc2C(c2ccccc2)C(O)C1
C18H21NO
MolWeight267.16
TPSA32.26
logP2.58
QED0.82
SAscore3.14
Similarity0.76
CNC1Cc2ccccc2C(c2ccccc2)CS(=O)(=O)C1
C18H21NO2S
MolWeight315.13
TPSA46.17
logP2.03
QED0.93
SAscore3.1
Similarity0.73
CNC1Cc2ccccc2C(c2ccccc2)C(n2cncn2)C1
C20H22N4
MolWeight318.18
TPSA42.74
logP2.63
QED0.75
SAscore3.49
Similarity0.63
CNC1Cc2ccccc2C(c2ccccc2)CN(C)C(c2ccco2)C1
C24H28N2O
MolWeight360.22
TPSA28.41
logP4.28
QED0.74
SAscore3.79
Similarity0.63
CNC1CC(c2ccccc2)C1CC1Cc2ccccc21
C20H23N
MolWeight277.18
TPSA12.03
logP4.17
QED0.89
SAscore3.5
Similarity0.62
CNC1Cc2ccccc2C(c2ccccc2)C(c2ccccc2)C1
C24H25N
MolWeight327.2
TPSA12.03
logP4.78
QED0.66
SAscore3.0
Similarity0.61
CNC1Cc2ccccc2CC(c2ccccc2)C(C(C)(C)C)C1
C23H31N
MolWeight321.25
TPSA12.03
logP5.2
QED0.8
SAscore3.3
Similarity0.59
CNC1Cc2ccccc2C(c2ccccc2)C1C(=O)O
C18H19NO2
MolWeight281.14
TPSA49.33
logP2.77
QED0.91
SAscore3.11
Similarity0.59
CNC1Cc2ccccc2C(c2ccccc2)C2(CC=CCC2)C1
C23H27N
MolWeight317.21
TPSA12.03
logP4.6
QED0.76
SAscore4.12
Similarity0.59
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)237.35
???
Molecular Refractivity (MR)75.896
???
Volume236
???
Density1.006
???
pKa7.02
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot2
???
nRing3
???
MaxRing10
???
nHet1
???
fChar0
???
nRig17
???
Flexibility0.118
???
Stereo Centers2
???
TPSA12.03
???
logS-4.017
???
logP3.353
???
Medicinal Chemistry
QED0.844
???
SAscore2.742
???
SCscore3.095
???
Fsp30.294
???
NPscore0.185
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.528
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB67.340%
???
VD9.27
???
BBB Penetration+++
???
Fu22.322%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL2.579
???
T1/20.17
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI-
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.349
???
IGC501.317
???
LC50FM4.812
???
LC50DM10.191
???
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 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---
???