Canonical Smiles : CC1=CCCC2(C1CC(CC2)C(C)(C)O)C
Inchi Key : FCSRUSQUAVXUKK-KCQAQPDRSA-N
IUPAC : 2-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol
Pubchem ID : 12304196
Smiles : CC1=CCCC2(C)CCC(C(C)(C)O)CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 257.037
Density : 0.864
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 3
TPSA : 20.23
logS : -3.278
logP: 4.331
logD7.4 : 3.692
ABSORPTION
Caco-2 Permeability : -4.35
MDCK Permeability : 0.0000132459
Pgp-inhibitor : 0.007
Pgp-substrate : 0
HIA : 0.004
F20% : 0.253
F30% : 0.059
DISTRIBUTION
PPB : 0.954851
VD : 1.504
BBB Penetration : 0.884
Fu : 0.0416639
METABOLISM
CYP 1A2 inhibitor : 0.118
CYP 1A2 substrate : 0.511
CYP 2C19 inhibitor : 0.115
CYP 2C19 substrate : 0.906
CYP 2C9 inhibitor : 0.242
CYP 2C9 substrate : 0.725
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.52
CYP 3A4 inhibitor : 0.11
CYP 3A4 substrate : 0.232
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MEDICINAL CHEMISTRY
QED : 0.667
SAscore : 4.007
Fsp : 0.867
MCE-18 : 38.571
NPscore : 3.041
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.143
DILI : 0.027
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.018
FDAMDD : 0.112
Skin Sensitization : 0.179
Carcinogencity : 0.079
Eye Corrosion : 0.617
Eye Irritation : 0.902
Respiratory Toxicity : 0.363
Bioconcentration Factor : 2.534
IGC50 : 4.068
LC50FM : 4.583
LC50DM : 4.955
NR-AR : 0.009
NR-AR-LBD: 0.003
NR-AhR : 0.002
NR-Aromatase : 0.021
NR-ER : 0.141
NR-ER-LBD : 0.254
NR-PPAR-gamma : 0.004
SR-ARE : 0.036
SR-ATAD5 : 0.002
SR-HSE : 0.047
SR-MMP : 0.467
SR-p53 : 0.001
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 : 10.126
t1/2 : 0.145
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