Canonical Smiles : CC12CCCC(=C)C1(CC3C(C2)OC(=O)C3=C)O
Inchi Key : LIDPBIULZNRIJE-QHSBEEBCSA-N
IUPAC : (3aR,4aR,8aR,9aR)-4a-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
Pubchem ID : 12443309
Smiles : CC12CCCC(=C)C1(CC3C(C2)OC(=O)C3=C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 248.14
Volume : 260.788
Density : 0.952
nHA : 3
nHD : 1
nRot : 0
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 18
Flexibility : 0
Stereo Centers : 4
TPSA : 46.53
logS : -3.38
logP: 1.671
logD7.4 : 2.319
ABSORPTION
Caco-2 Permeability : -4.59
MDCK Permeability : 0.0000235922
Pgp-inhibitor : 0.063
Pgp-substrate : 0
HIA : 0.009
F20% : 0.713
F30% : 0.003
DISTRIBUTION
PPB : 0.72252
VD : 1.173
BBB Penetration : 0.658
Fu : 0.28433
METABOLISM
CYP 1A2 inhibitor : 0.061
CYP 1A2 substrate : 0.685
CYP 2C19 inhibitor : 0.221
CYP 2C19 substrate : 0.858
CYP 2C9 inhibitor : 0.106
CYP 2C9 substrate : 0.22
CYP 2D6 inhibitor : 0.027
CYP 2D6 substrate : 0.312
CYP 3A4 inhibitor : 0.246
CYP 3A4 substrate : 0.654
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MEDICINAL CHEMISTRY
QED : 0.406
SAscore : 4.65
Fsp : 0.667
MCE-18 : 54.4
NPscore : 3.394
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.155
DILI : 0.179
AMES Toxicity : 0.131
Rat Oral Acute Toxicity : 0.693
FDAMDD : 0.828
Skin Sensitization : 0.252
Carcinogencity : 0.84
Eye Corrosion : 0.005
Eye Irritation : 0.19
Respiratory Toxicity : 0.627
Bioconcentration Factor : 0.867
IGC50 : 3.389
LC50FM : 3.222
LC50DM : 4.818
NR-AR : 0.807
NR-AR-LBD: 0.901
NR-AhR : 0.044
NR-Aromatase : 0.814
NR-ER : 0.209
NR-ER-LBD : 0.388
NR-PPAR-gamma : 0.84
SR-ARE : 0.914
SR-ATAD5 : 0.153
SR-HSE : 0.867
SR-MMP : 0.53
SR-p53 : 0.906
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.755
t1/2 : 0.078
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