Canonical Smiles : CC1C2CC(C3(CCCC(=C)C3(C2OC1=O)O)C)O
Inchi Key : FDUIILVWAZDNBQ-SFJACZDSSA-N
IUPAC : (3S,3aS,5S,5aR,9aR,9bS)-5,9a-dihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
Pubchem ID : 101287068
Smiles : C=C1CCCC2(C)C(O)CC3C(C)C(=O)OC3C12O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 266.15
Volume : 272.215
Density : 0.978
nHA : 4
nHD : 2
nRot : 0
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0
Stereo Centers : 6
TPSA : 66.76
logS : -2.499
logP: 1.354
logD7.4 : 1.473
ABSORPTION
Caco-2 Permeability : -4.588
MDCK Permeability : 0.0000194876
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.027
F20% : 0.015
F30% : 0.004
DISTRIBUTION
PPB : 0.344478
VD : 1.02
BBB Penetration : 0.984
Fu : 0.748355
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.414
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.823
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.129
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.21
CYP 3A4 inhibitor : 0.079
CYP 3A4 substrate : 0.363
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MEDICINAL CHEMISTRY
QED : 0.514
SAscore : 4.74
Fsp : 0.8
MCE-18 : 57.556
NPscore : 3.089
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.316
DILI : 0.105
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.369
FDAMDD : 0.206
Skin Sensitization : 0.052
Carcinogencity : 0.128
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.24
Bioconcentration Factor : 0.741
IGC50 : 2.608
LC50FM : 3.019
LC50DM : 5.151
NR-AR : 0.596
NR-AR-LBD: 0.043
NR-AhR : 0.008
NR-Aromatase : 0.376
NR-ER : 0.093
NR-ER-LBD : 0.074
NR-PPAR-gamma : 0.054
SR-ARE : 0.034
SR-ATAD5 : 0.019
SR-HSE : 0.115
SR-MMP : 0.178
SR-p53 : 0.077
Acute/Aquatic Toxicity Rule : 3
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 : 6.972
t1/2 : 0.073
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