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C1CCC(C2CCC(C3CCCC3)C2)C1
C1CCC(C2CCC(C3CCCC3)C2)C1
Optimized 10
C1CCC(C2CCCC2)CC(C2CCCC2)CC1
C18H32
MolWeight248.45
TPSA0.0
logP5.95
QED0.57
SAscore2.5
Similarity0.77
OC(O)OC1CCCC(C2CCC(C3CCCCC3)C2)C1
C18H32O3
MolWeight296.45
TPSA49.69
logP3.83
QED0.78
SAscore3.77
Similarity0.63
C1CCC(C2CCC(N3CCCC3)C2)CC(C2CC2)C1
C19H33N
MolWeight275.48
TPSA3.24
logP4.86
QED0.67
SAscore3.34
Similarity0.62
CCC1CC([C@@H]2CC[C@@H](C3CCCC3)C2)CCCN1C
C19H35N
MolWeight277.5
TPSA3.24
logP5.1
QED0.69
SAscore3.5
Similarity0.61
c1cc(C2CCC(C3CCCC4CCCCC4C3)C2)n[nH]1
C19H30N2
MolWeight286.46
TPSA28.68
logP5.29
QED0.79
SAscore4.09
Similarity0.59
O=C1CCC1C1CCC(C2CCC(C3CCCC3)C2)C1
C19H30O
MolWeight274.45
TPSA17.07
logP4.99
QED0.71
SAscore3.69
Similarity0.58
FCCC1CCC(C2CCC(C3CCCCC3)CC2)C1
C19H33F
MolWeight280.47
TPSA0.0
logP6.15
QED0.58
SAscore3.18
Similarity0.58
C1CCC(NC2CCC(C3CCCCC3)CC2)CC1
C18H33N
MolWeight263.47
TPSA12.03
logP5.05
QED0.75
SAscore2.06
Similarity0.57
CCOC(=O)C1CCC(C2CCC(C3CCCC3)C2)C1
C18H30O2
MolWeight278.44
TPSA26.3
logP4.57
QED0.7
SAscore3.33
Similarity0.56
C1CCC(C2CCC3CCC(C4CC4)CN3C2)CC1
C18H31N
MolWeight261.45
TPSA3.24
logP4.47
QED0.71
SAscore3.2
Similarity0.55
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)206.37
???
Molecular Refractivity (MR)64.747
???
Volume228
???
Density0.905
???
pKa7.319
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot2
???
nRing3
???
MaxRing5
???
nHet0
???
fChar0
???
nRig15
???
Flexibility0.133
???
Stereo Centers2
???
TPSA0.0
???
logS-6.497
???
logP4.783
???
Medicinal Chemistry
QED0.61
???
SAscore2.654
???
SCscore2.608
???
Fsp31.0
???
NPscore0.537
???
Lipinski RuleAccepted
???
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 Permeability1.842
???
MDCK Permeability-4.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.683%
???
VD11.721
???
BBB Penetration+
???
Fu12.871%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL2.398
???
T1/20.108
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.008
???
IGC501.817
???
LC50FM5.118
???
LC50DM9.859
???
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---
???