Canonical Smiles : Cc1=C2C3C(Ccc2(C(Cc1=O)O)C)C(=C)C(=O)O3
Inchi Key : Qpxldbmzjndasa-Uhfffaoysa-N
IUPAC : 6-Hydroxy-5A,9-Dimethyl-3-Methylidene-3A,4,5,6,7,9B-Hexahydrobenzo[G][1]Benzofuran-2,8-Dione
Pubchem ID : 13918461
Smiles : C=C1C(=O)OC2=C3C(C)C(=O)CC(O)C3(C)CCC12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 262.12
Volume : 266.942
Density : 0.982
nHA : 4
nHD : 1
nRot : 0
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0
Stereo Centers : 4
TPSA : 63.6
logS : -2.44
logP: 0.952
logD7.4 : 0.665
ABSORPTION
Caco-2 Permeability : -4.731
MDCK Permeability : 0.0000287182
Pgp-inhibitor : 0.004
Pgp-substrate : 0.015
HIA : 0.013
F20% : 0.008
F30% : 0.002
DISTRIBUTION
PPB : 0.712702
VD : 0.538
BBB Penetration : 0.897
Fu : 0.32067
METABOLISM
CYP 1A2 inhibitor : 0.03
CYP 1A2 substrate : 0.303
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.756
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.094
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.093
CYP 3A4 inhibitor : 0.059
CYP 3A4 substrate : 0.287
|
|
MEDICINAL CHEMISTRY
QED : 0.533
SAscore : 4.88
Fsp : 0.6
MCE-18 : 51.667
NPscore : 2.497
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
H-HT : 0.035
DILI : 0.257
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.883
FDAMDD : 0.073
Skin Sensitization : 0.124
Carcinogencity : 0.572
Eye Corrosion : 0.79
Eye Irritation : 0.131
Respiratory Toxicity : 0.981
Bioconcentration Factor : 0.273
IGC50 : 3.597
LC50FM : 4.119
LC50DM : 3.953
NR-AR : 0.036
NR-AR-LBD: 0.813
NR-AhR : 0.083
NR-Aromatase : 0.767
NR-ER : 0.046
NR-ER-LBD : 0.585
NR-PPAR-gamma : 0.967
SR-ARE : 0.81
SR-ATAD5 : 0.186
SR-HSE : 0.677
SR-MMP : 0.846
SR-p53 : 0.858
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.405
t1/2 : 0.593
|