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c1ccc(C2CC(C3CC(C4CCC4)C3)C2)cc1
c1ccc(C2CC(C3CC(C4CCC4)C3)C2)cc1
Optimized 10
c1ccc(C2CC(C3CC(C4CCC4)C3)C2)cc1
C18H24
MolWeight240.19
TPSA0.0
logP5.94
QED0.7
SAscore2.15
Similarity1.0
c1ccc(C2CC(C3CC(C4CCC4)C3)CN2)cc1
C18H25N
MolWeight255.2
TPSA12.03
logP4.13
QED0.85
SAscore3.15
Similarity0.74
c1ccc(C2CC(C3CC(C4CC(C5CCC5)C4)CCN3)C2)cc1
C23H33N
MolWeight323.26
TPSA12.03
logP5.9
QED0.78
SAscore3.31
Similarity0.71
OCCC1CCC(C2CC(C3CC(c4ccccc4)C3)C2)C1
C21H30O
MolWeight298.23
TPSA20.23
logP5.32
QED0.81
SAscore3.1
Similarity0.7
OC1=NC(C2CC(c3ccccc3)C2)CC1C1CC(C2CCC2)C1
C22H29NO
MolWeight323.22
TPSA32.59
logP5.28
QED0.8
SAscore3.66
Similarity0.7
c1ccc(C2CC(C3CC(C4CC(C5CC(C6CCC6)C5)C4)C3)C2)cc1
C26H36
MolWeight348.28
TPSA0.0
logP7.82
QED0.53
SAscore2.52
Similarity0.7
c1ccc(C2CC(C3CC(C4CC(C5CCC5)C4)CC34CC4)C2)cc1
C25H34
MolWeight334.27
TPSA0.0
logP7.06
QED0.57
SAscore3.88
Similarity0.69
c1ccc(C2CC(C3CC(C4CC(C5CCC5)C4)CC3C3CC3)C2)cc1
C26H36
MolWeight348.28
TPSA0.0
logP7.74
QED0.53
SAscore3.45
Similarity0.69
O=C1C(c2ccccc2)CC1C1CC(C2CC(C3CCC3)C2)C1
C22H28O
MolWeight308.21
TPSA17.07
logP5.53
QED0.75
SAscore3.41
Similarity0.68
COC1(C2CC(C3CCC3)C2)CCC(C2CC(c3ccccc3)C2)C1
C24H34O
MolWeight338.26
TPSA9.23
logP6.75
QED0.62
SAscore3.53
Similarity0.67
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)240.39
???
Molecular Refractivity (MR)75.462
???
Volume254
???
Density0.946
???
pKa7.216
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot3
???
nRing4
???
MaxRing6
???
nHet0
???
fChar0
???
nRig18
???
Flexibility0.167
???
Stereo Centers0
???
TPSA0.0
???
logS-5.797
???
logP5.007
???
Medicinal Chemistry
QED0.697
???
SAscore2.147
???
SCscore2.938
???
Fsp30.667
???
NPscore0.546
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.876
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB83.713%
???
VD14.876
???
BBB Penetration++
???
Fu11.208%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.919
???
T1/20.053
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion--
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.146
???
IGC502.162
???
LC50FM5.781
???
LC50DM9.531
???
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---
???