Canonical Smiles : CC1=C2C(=CC3=C(C(=O)OC3C1)C)C(=CC2=O)C
Inchi Key : BAHMQESJBKGPTE-UHFFFAOYSA-N
IUPAC : 1,5,8-trimethyl-3a,4-dihydroazuleno[6,5-b]furan-2,6-dione
Pubchem ID : 5241825
Smiles : CC1=C2C(=O)CC(C)=C2C=c2c(C)c(O)oc2=C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 242.09
Volume : 252.879
Density : 0.957
nHA : 3
nHD : 1
nRot : 0
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 0
TPSA : 50.44
logS : -3.769
logP: 3.203
logD7.4 : 2.668
ABSORPTION
Caco-2 Permeability : -4.939
MDCK Permeability : 0.0000199413
Pgp-inhibitor : 0.001
Pgp-substrate : 0.102
HIA : 0.006
F20% : 0.003
F30% : 0.003
DISTRIBUTION
PPB : 0.934338
VD : 1.345
BBB Penetration : 0.004
Fu : 0.0436449
METABOLISM
CYP 1A2 inhibitor : 0.966
CYP 1A2 substrate : 0.553
CYP 2C19 inhibitor : 0.161
CYP 2C19 substrate : 0.802
CYP 2C9 inhibitor : 0.209
CYP 2C9 substrate : 0.213
CYP 2D6 inhibitor : 0.057
CYP 2D6 substrate : 0.193
CYP 3A4 inhibitor : 0.047
CYP 3A4 substrate : 0.245
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MEDICINAL CHEMISTRY
QED : 0.749
SAscore : 4.028
Fsp : 0.267
MCE-18 : 37.895
NPscore : 1.007
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.635
DILI : 0.979
AMES Toxicity : 0.234
Rat Oral Acute Toxicity : 0.882
FDAMDD : 0.346
Skin Sensitization : 0.826
Carcinogencity : 0.894
Eye Corrosion : 0.016
Eye Irritation : 0.095
Respiratory Toxicity : 0.971
Bioconcentration Factor : 0.526
IGC50 : 4.439
LC50FM : 5.008
LC50DM : 4.611
NR-AR : 0.017
NR-AR-LBD: 0.737
NR-AhR : 0.917
NR-Aromatase : 0.846
NR-ER : 0.097
NR-ER-LBD : 0.036
NR-PPAR-gamma : 0.272
SR-ARE : 0.853
SR-ATAD5 : 0.027
SR-HSE : 0.728
SR-MMP : 0.293
SR-p53 : 0.877
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.751
t1/2 : 0.856
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