Canonical Smiles : CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2
Inchi Key : DPSCQKGSAHTWSP-UHFFFAOYSA-N
IUPAC : [1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl)-3-oxobutyl] acetate
Pubchem ID : 160533
Smiles : C=C1C(=O)OC2CC(C)C(C(CC(C)=O)OC(C)=O)=CCC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 306.15
Volume : 316.244
Density : 0.968
nHA : 5
nHD : 0
nRot : 5
nRing : 2
Max Ring : 10
nHet: 5
fChar : 0
nRig : 15
Flexibility : 0.333
Stereo Centers : 4
TPSA : 69.67
logS : -2.444
logP: 1.583
logD7.4 : 1.555
ABSORPTION
Caco-2 Permeability : -4.638
MDCK Permeability : 0.0000198487
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.389
F20% : 0.633
F30% : 0.892
DISTRIBUTION
PPB : 0.696015
VD : 0.879
BBB Penetration : 0.969
Fu : 0.282384
METABOLISM
CYP 1A2 inhibitor : 0.047
CYP 1A2 substrate : 0.094
CYP 2C19 inhibitor : 0.052
CYP 2C19 substrate : 0.397
CYP 2C9 inhibitor : 0.097
CYP 2C9 substrate : 0.411
CYP 2D6 inhibitor : 0.037
CYP 2D6 substrate : 0.324
CYP 3A4 inhibitor : 0.466
CYP 3A4 substrate : 0.323
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MEDICINAL CHEMISTRY
QED : 0.453
SAscore : 4.445
Fsp : 0.588
MCE-18 : 35.556
NPscore : 2.717
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 : 0.224
DILI : 0.751
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.588
FDAMDD : 0.199
Skin Sensitization : 0.154
Carcinogencity : 0.877
Eye Corrosion : 0.044
Eye Irritation : 0.186
Respiratory Toxicity : 0.97
Bioconcentration Factor : 0.687
IGC50 : 4.558
LC50FM : 5.721
LC50DM : 4.898
NR-AR : 0.328
NR-AR-LBD: 0.703
NR-AhR : 0.011
NR-Aromatase : 0.019
NR-ER : 0.063
NR-ER-LBD : 0.693
NR-PPAR-gamma : 0.939
SR-ARE : 0.792
SR-ATAD5 : 0.068
SR-HSE : 0.856
SR-MMP : 0.74
SR-p53 : 0.856
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.706
t1/2 : 0.306
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