Canonical Smiles : CC1CCC2C1(C(=O)C3=C(CC2=C)OC=C3C)O
Inchi Key : CKDRPCYJCDMPFO-PGUXBMHVSA-N
IUPAC : (5aS,8S,8aS)-8a-hydroxy-1,8-dimethyl-5-methylidene-5a,6,7,8-tetrahydro-4H-azuleno[6,5-b]furan-9-one
Pubchem ID : 46173920
Smiles : C=C1Cc2occ(C)c2C(=O)C2(O)C(C)CCC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 246.13
Volume : 258.152
Density : 0.953
nHA : 3
nHD : 1
nRot : 0
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 17
Flexibility : 0
Stereo Centers : 3
TPSA : 50.44
logS : -4.032
logP: 2.616
logD7.4 : 3.05
ABSORPTION
Caco-2 Permeability : -4.595
MDCK Permeability : 0.0000173725
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.012
F20% : 0.015
F30% : 0.003
DISTRIBUTION
PPB : 0.841196
VD : 2.224
BBB Penetration : 0.88
Fu : 0.112392
METABOLISM
CYP 1A2 inhibitor : 0.286
CYP 1A2 substrate : 0.447
CYP 2C19 inhibitor : 0.153
CYP 2C19 substrate : 0.694
CYP 2C9 inhibitor : 0.154
CYP 2C9 substrate : 0.154
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.695
CYP 3A4 inhibitor : 0.163
CYP 3A4 substrate : 0.314
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MEDICINAL CHEMISTRY
QED : 0.716
SAscore : 4.531
Fsp : 0.533
MCE-18 : 66.913
NPscore : 2.887
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.397
DILI : 0.885
AMES Toxicity : 0.104
Rat Oral Acute Toxicity : 0.926
FDAMDD : 0.489
Skin Sensitization : 0.078
Carcinogencity : 0.83
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.968
Bioconcentration Factor : 1.179
IGC50 : 4.253
LC50FM : 6.043
LC50DM : 4.86
NR-AR : 0.014
NR-AR-LBD: 0.009
NR-AhR : 0.083
NR-Aromatase : 0.718
NR-ER : 0.282
NR-ER-LBD : 0.319
NR-PPAR-gamma : 0.073
SR-ARE : 0.452
SR-ATAD5 : 0.015
SR-HSE : 0.119
SR-MMP : 0.178
SR-p53 : 0.825
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.95
t1/2 : 0.104
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