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c1ccc2c(c1)CCCC2
c1ccc2c(c1)CCCC2
Optimized 10
c1ccc2c(c1)CCCCc1ccccc1OCC2
C18H20O
MolWeight252.36
TPSA9.23
logP4.19
QED0.68
SAscore2.22
Similarity0.53
O=S1(=O)CCCCc2ccccc21
C10H12O2S
MolWeight196.27
TPSA34.14
logP1.8
QED0.63
SAscore2.3
Similarity0.52
CNC(=O)C[C@H]1CCCCc2ccccc2C1
C15H21NO
MolWeight231.34
TPSA29.1
logP2.71
QED0.83
SAscore2.4
Similarity0.49
Cn1cccc1C1CCCc2ccccc2CCC1
C18H23N
MolWeight253.39
TPSA4.93
logP4.47
QED0.71
SAscore2.55
Similarity0.48
CS(=O)(=O)C1=Nc2ccccc2CCCCC1
C13H17NO2S
MolWeight251.35
TPSA46.5
logP2.88
QED0.71
SAscore3.02
Similarity0.47
c1ccc2c(c1)CCCc1ccccc1-2
C15H14
MolWeight194.28
TPSA0.0
logP3.84
QED0.6
SAscore1.56
Similarity0.47
c1ccc(C2CC2)c(-c2ccc3c(c2)CCCC3)c1
C19H20
MolWeight248.37
TPSA0.0
logP5.11
QED0.69
SAscore1.89
Similarity0.46
CC(C)(C)OC(=O)N1CCCc2ccccc2CC1
C16H23NO2
MolWeight261.37
TPSA29.54
logP3.41
QED0.72
SAscore1.82
Similarity0.46
C1=C[C@@H](N[C@H]2CCCCc3ccccc3C2)CC1
C17H23N
MolWeight241.38
TPSA12.03
logP3.63
QED0.78
SAscore3.19
Similarity0.45
Cn1cccc1CN1CCCCc2ccccc2C1
C17H22N2
MolWeight254.38
TPSA8.17
logP3.36
QED0.8
SAscore2.07
Similarity0.43
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)132.21
???
Molecular Refractivity (MR)43.084
???
Volume138
???
Density0.958
???
pKa7.47
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing2
???
MaxRing10
???
nHet0
???
fChar0
???
nRig11
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-3.141
???
logP2.565
???
Medicinal Chemistry
QED0.509
???
SAscore1.446
???
SCscore1.541
???
Fsp30.4
???
NPscore-0.367
???
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 Permeability1.77
???
MDCK Permeability-2.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB75.301%
???
VD5.676
???
BBB Penetration++
???
Fu42.284%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.409
???
T1/20.001
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.578
???
IGC500.288
???
LC50FM4.069
???
LC50DM8.711
???
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---
???