Canonical Smiles : CC(C)C12CCC(C1C2)(C)O
Inchi Key : KXSDPILWMGFJMM-CBMCFHRWSA-N
IUPAC : (2S,5R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol
Pubchem ID : 12315151
Smiles : CC(C)C12CCC(C1C2)(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 173.194
Density : 0.89
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 3
TPSA : 20.23
logS : -1.824
logP: 2.44
logD7.4 : 2.004
ABSORPTION
Caco-2 Permeability : -4.329
MDCK Permeability : 0.0000234048
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.009
F20% : 0.023
F30% : 0.224
DISTRIBUTION
PPB : 0.710975
VD : 1.222
BBB Penetration : 0.778
Fu : 0.362599
METABOLISM
CYP 1A2 inhibitor : 0.069
CYP 1A2 substrate : 0.571
CYP 2C19 inhibitor : 0.063
CYP 2C19 substrate : 0.904
CYP 2C9 inhibitor : 0.051
CYP 2C9 substrate : 0.229
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.365
CYP 3A4 inhibitor : 0.155
CYP 3A4 substrate : 0.299
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MEDICINAL CHEMISTRY
QED : 0.614
SAscore : 4.223
Fsp : 1
MCE-18 : 36.4
NPscore : 3.08
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.084
DILI : 0.039
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.076
FDAMDD : 0.049
Skin Sensitization : 0.14
Carcinogencity : 0.123
Eye Corrosion : 0.064
Eye Irritation : 0.958
Respiratory Toxicity : 0.112
Bioconcentration Factor : 1.512
IGC50 : 3.014
LC50FM : 3.179
LC50DM : 4.103
NR-AR : 0.014
NR-AR-LBD: 0.003
NR-AhR : 0.002
NR-Aromatase : 0.01
NR-ER : 0.147
NR-ER-LBD : 0.119
NR-PPAR-gamma : 0.003
SR-ARE : 0.028
SR-ATAD5 : 0.005
SR-HSE : 0.008
SR-MMP : 0.046
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 14.208
t1/2 : 0.389
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