Canonical Smiles : CC1CC2C(CC=C1C(CC(C)OC(=O)C)O)C(=C)C(=O)O2
Inchi Key : IQAWVYINTAIBSH-FKFQURJGSA-N
IUPAC : [(2R,4S)-4-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-4-hydroxybutan-2-yl] acetate
Pubchem ID : 162867364
Smiles : C=C1C(=O)OC2CC(C)C(C(O)CC(C)OC(C)=O)=CCC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 308.16
Volume : 318.881
Density : 0.966
nHA : 5
nHD : 1
nRot : 5
nRing : 2
Max Ring : 10
nHet: 5
fChar : 0
nRig : 14
Flexibility : 0.357
Stereo Centers : 5
TPSA : 72.83
logS : -2.559
logP: 1.857
logD7.4 : 1.609
ABSORPTION
Caco-2 Permeability : -4.838
MDCK Permeability : 0.0000280104
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.211
F20% : 0.065
F30% : 0.983
DISTRIBUTION
PPB : 0.669927
VD : 0.997
BBB Penetration : 0.978
Fu : 0.282417
METABOLISM
CYP 1A2 inhibitor : 0.049
CYP 1A2 substrate : 0.064
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.155
CYP 2C9 inhibitor : 0.031
CYP 2C9 substrate : 0.391
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.146
CYP 3A4 inhibitor : 0.446
CYP 3A4 substrate : 0.314
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MEDICINAL CHEMISTRY
QED : 0.489
SAscore : 4.61
Fsp : 0.647
MCE-18 : 35.357
NPscore : 2.527
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 : 0.002
H-HT : 0.118
DILI : 0.729
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.462
FDAMDD : 0.595
Skin Sensitization : 0.09
Carcinogencity : 0.918
Eye Corrosion : 0.004
Eye Irritation : 0.116
Respiratory Toxicity : 0.956
Bioconcentration Factor : 0.776
IGC50 : 3.83
LC50FM : 4.63
LC50DM : 4.867
NR-AR : 0.828
NR-AR-LBD: 0.703
NR-AhR : 0.006
NR-Aromatase : 0.011
NR-ER : 0.143
NR-ER-LBD : 0.582
NR-PPAR-gamma : 0.854
SR-ARE : 0.55
SR-ATAD5 : 0.01
SR-HSE : 0.847
SR-MMP : 0.541
SR-p53 : 0.756
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 : 8.08
t1/2 : 0.178
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