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c1ccc(CC2CCC2)cc1
c1ccc(CC2CCC2)cc1
Optimized 10
c1ccc(Cc2cccc(CC3CCC3)c2)cc1
C18H20
MolWeight236.36
TPSA0.0
logP4.62
QED0.73
SAscore1.62
Similarity0.57
C1=CC(CC2CCC(Cc3ccccc3)CC2)=C1
C18H22
MolWeight238.37
TPSA0.0
logP4.92
QED0.7
SAscore2.29
Similarity0.52
CCOC(CCCc1ccccc1)CC1CCC1
C17H26O
MolWeight246.39
TPSA9.23
logP4.61
QED0.65
SAscore2.47
Similarity0.5
c1ccc(CC2CC(NCC3CC3)CS2)cc1
C15H21NS
MolWeight247.41
TPSA12.03
logP3.1
QED0.86
SAscore3.28
Similarity0.49
O=C1CCCC(CC2CCC2)N1Cc1ccccc1
C17H23NO
MolWeight257.38
TPSA20.31
logP3.76
QED0.8
SAscore2.51
Similarity0.47
OC1C=C(CC2CCC2)N=CN1c1ccccc1
C15H18N2O
MolWeight242.32
TPSA35.83
logP2.93
QED0.88
SAscore3.44
Similarity0.47
CN1CCCC(COCCc2ccccc2)CC1
C16H25NO
MolWeight247.38
TPSA12.47
logP2.98
QED0.74
SAscore2.28
Similarity0.47
O=C(O)CCC1CCCN(Cc2ccccc2)C1
C15H21NO2
MolWeight247.34
TPSA40.54
logP2.76
QED0.87
SAscore2.15
Similarity0.45
NC(=O)CCN1CCCCC1Cc1ccccc1
C15H22N2O
MolWeight246.35
TPSA46.33
logP1.96
QED0.86
SAscore2.35
Similarity0.45
O=C(CC1CCC1)C1c2ccccc21
C13H14O
MolWeight186.25
TPSA17.07
logP2.89
QED0.71
SAscore2.43
Similarity0.44
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)146.23
???
Molecular Refractivity (MR)47.487
???
Volume156
???
Density0.937
???
pKa6.687
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot2
???
nRing2
???
MaxRing6
???
nHet0
???
fChar0
???
nRig10
???
Flexibility0.2
???
Stereo Centers0
???
TPSA0.0
???
logS-3.764
???
logP3.029
???
Medicinal Chemistry
QED0.601
???
SAscore1.372
???
SCscore2.276
???
Fsp30.455
???
NPscore0.039
???
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 Permeability1.869
???
MDCK Permeability-2.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB75.120%
???
VD6.734
???
BBB Penetration+++
???
Fu43.228%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL2.596
???
T1/20.018
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.413
???
IGC500.815
???
LC50FM4.433
???
LC50DM8.992
???
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---
???