Canonical Smiles : Cc(=Ccc1C2(Cccc(C2Ccc1(C)O)(C)C)C)C=C
Inchi Key : Zazvcybiabtsjr-Italkteqsa-N
IUPAC : (1R,2R,4As,8As)-2,5,5,8A-Tetramethyl-1-[(2E)-3-Methylpenta-2,4-Dienyl]-3,4,4A,6,7,8-Hexahydro-1H-Naphthalen-2-Ol
Pubchem ID : 643003
Smiles : C=CC(C)=CCC1C(C)(O)CCC2C(C)(C)CCCC21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 290.26
Volume : 340.881
Density : 0.852
nHA : 1
nHD : 1
nRot : 3
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0.231
Stereo Centers : 4
TPSA : 20.23
logS : -5.532
logP: 5.677
logD7.4 : 4.476
ABSORPTION
Caco-2 Permeability : -4.675
MDCK Permeability : 0.00000793726
Pgp-inhibitor : 0.159
Pgp-substrate : 0
HIA : 0.008
F20% : 0.01
F30% : 0.668
DISTRIBUTION
PPB : 0.929844
VD : 1.714
BBB Penetration : 0.329
Fu : 0.0544926
METABOLISM
CYP 1A2 inhibitor : 0.04
CYP 1A2 substrate : 0.492
CYP 2C19 inhibitor : 0.231
CYP 2C19 substrate : 0.951
CYP 2C9 inhibitor : 0.246
CYP 2C9 substrate : 0.691
CYP 2D6 inhibitor : 0.06
CYP 2D6 substrate : 0.875
CYP 3A4 inhibitor : 0.294
CYP 3A4 substrate : 0.469
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MEDICINAL CHEMISTRY
QED : 0.68
SAscore : 4.286
Fsp : 0.8
MCE-18 : 46
NPscore : 3.225
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 : 0.013
H-HT : 0.412
DILI : 0.013
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.884
Skin Sensitization : 0.532
Carcinogencity : 0.038
Eye Corrosion : 0.307
Eye Irritation : 0.89
Respiratory Toxicity : 0.937
Bioconcentration Factor : 3.202
IGC50 : 4.905
LC50FM : 6.155
LC50DM : 6.007
NR-AR : 0.01
NR-AR-LBD: 0.008
NR-AhR : 0.001
NR-Aromatase : 0.151
NR-ER : 0.113
NR-ER-LBD : 0.079
NR-PPAR-gamma : 0.046
SR-ARE : 0.322
SR-ATAD5 : 0.004
SR-HSE : 0.056
SR-MMP : 0.692
SR-p53 : 0.047
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.538
t1/2 : 0.122
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