Canonical Smiles : CC(=C)CCC1C2(CCCC(C2CCC1(C)O)(C)C)C
Inchi Key : CGEGZBVTMKRZJY-YDXUJSMASA-N
IUPAC : (1R,8aS)-2,5,5,8a-tetramethyl-1-(3-methylbut-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
Pubchem ID : 91747372
Smiles : C=C(C)CCC1C(C)(O)CCC2C(C)(C)CCCC21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.26
Volume : 326.221
Density : 0.853
nHA : 1
nHD : 1
nRot : 3
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0.25
Stereo Centers : 4
TPSA : 20.23
logS : -5.529
logP: 5.737
logD7.4 : 4.641
ABSORPTION
Caco-2 Permeability : -4.637
MDCK Permeability : 0.0000112591
Pgp-inhibitor : 0.361
Pgp-substrate : 0
HIA : 0.004
F20% : 0.924
F30% : 0.363
DISTRIBUTION
PPB : 0.926609
VD : 1.254
BBB Penetration : 0.727
Fu : 0.0843254
METABOLISM
CYP 1A2 inhibitor : 0.07
CYP 1A2 substrate : 0.468
CYP 2C19 inhibitor : 0.153
CYP 2C19 substrate : 0.947
CYP 2C9 inhibitor : 0.229
CYP 2C9 substrate : 0.751
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.812
CYP 3A4 inhibitor : 0.149
CYP 3A4 substrate : 0.225
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MEDICINAL CHEMISTRY
QED : 0.691
SAscore : 4.042
Fsp : 0.895
MCE-18 : 46
NPscore : 2.873
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 : 0.009
H-HT : 0.043
DILI : 0.017
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.184
Skin Sensitization : 0.073
Carcinogencity : 0.026
Eye Corrosion : 0.083
Eye Irritation : 0.868
Respiratory Toxicity : 0.579
Bioconcentration Factor : 3.121
IGC50 : 4.83
LC50FM : 5.751
LC50DM : 6.011
NR-AR : 0.02
NR-AR-LBD: 0.004
NR-AhR : 0.001
NR-Aromatase : 0.03
NR-ER : 0.156
NR-ER-LBD : 0.132
NR-PPAR-gamma : 0.006
SR-ARE : 0.056
SR-ATAD5 : 0.002
SR-HSE : 0.072
SR-MMP : 0.378
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 : 12.54
t1/2 : 0.077
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