Canonical Smiles : Cc1Cc2=C(C1=O)C3C(C=C(C2=O)C)C(Ccc3=C)C(=C)C
Inchi Key : Yteythrwxhjpkg-Gjememousa-N
IUPAC : (2R,6As)-2,5-Dimethyl-10-Methylidene-7-Prop-1-En-2-Yl-3,6A,7,8,9,10A-Hexahydro-2H-Benzo[H]Azulene-1,4-Dione
Pubchem ID : 175941
Smiles : C=C(C)C1CCC(C)c2c1cc(C)c(=O)c1c2C(=O)C(C)C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 296.18
Volume : 330.568
Density : 0.896
nHA : 2
nHD : 0
nRot : 1
nRing : 3
Max Ring : 14
nHet: 2
fChar : 0
nRig : 19
Flexibility : 0.053
Stereo Centers : 3
TPSA : 34.14
logS : -6.302
logP: 4.356
logD7.4 : 2.989
ABSORPTION
Caco-2 Permeability : -4.741
MDCK Permeability : 0.000015792
Pgp-inhibitor : 0.989
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.159
F30% : 0.06
DISTRIBUTION
PPB : 0.965806
VD : 1.711
BBB Penetration : 0.815
Fu : 0.0112625
METABOLISM
CYP 1A2 inhibitor : 0.403
CYP 1A2 substrate : 0.951
CYP 2C19 inhibitor : 0.498
CYP 2C19 substrate : 0.893
CYP 2C9 inhibitor : 0.649
CYP 2C9 substrate : 0.878
CYP 2D6 inhibitor : 0.098
CYP 2D6 substrate : 0.849
CYP 3A4 inhibitor : 0.799
CYP 3A4 substrate : 0.686
|
|
MEDICINAL CHEMISTRY
QED : 0.725
SAscore : 4.257
Fsp : 0.5
MCE-18 : 68
NPscore : 1.409
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.077
H-HT : 0.694
DILI : 0.313
AMES Toxicity : 0.383
Rat Oral Acute Toxicity : 0.567
FDAMDD : 0.943
Skin Sensitization : 0.053
Carcinogencity : 0.28
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.96
Bioconcentration Factor : 2.505
IGC50 : 5.178
LC50FM : 6.367
LC50DM : 6.724
NR-AR : 0.421
NR-AR-LBD: 0.012
NR-AhR : 0.121
NR-Aromatase : 0.77
NR-ER : 0.347
NR-ER-LBD : 0.821
NR-PPAR-gamma : 0.204
SR-ARE : 0.099
SR-ATAD5 : 0.012
SR-HSE : 0.019
SR-MMP : 0.403
SR-p53 : 0.685
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.95
t1/2 : 0.023
|