Canonical Smiles : CC1CCC2=C(C1)C3=C(C=C2C)OC=C3C
Inchi Key : GWQCNWWIXOLIAV-VIFPVBQESA-N
IUPAC : (8S)-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran
Pubchem ID : 91746663
Smiles : Cc1cc2occ(C)c2c2c1CCC(C)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 214.14
Volume : 240.571
Density : 0.89
nHA : 1
nHD : 0
nRot : 0
nRing : 3
Max Ring : 13
nHet: 1
fChar : 0
nRig : 15
Flexibility : 0
Stereo Centers : 1
TPSA : 13.14
logS : -6.296
logP: 5.461
logD7.4 : 4.337
ABSORPTION
Caco-2 Permeability : -4.795
MDCK Permeability : 0.0000225839
Pgp-inhibitor : 0.064
Pgp-substrate : 0.742
HIA : 0.003
F20% : 0.88
F30% : 0.968
DISTRIBUTION
PPB : 0.982045
VD : 3.43
BBB Penetration : 0.55
Fu : 0.0204439
METABOLISM
CYP 1A2 inhibitor : 0.916
CYP 1A2 substrate : 0.921
CYP 2C19 inhibitor : 0.721
CYP 2C19 substrate : 0.357
CYP 2C9 inhibitor : 0.53
CYP 2C9 substrate : 0.856
CYP 2D6 inhibitor : 0.458
CYP 2D6 substrate : 0.925
CYP 3A4 inhibitor : 0.315
CYP 3A4 substrate : 0.214
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MEDICINAL CHEMISTRY
QED : 0.641
SAscore : 3.132
Fsp : 0.467
MCE-18 : 53.818
NPscore : 0.707
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 : 0.028
H-HT : 0.221
DILI : 0.408
AMES Toxicity : 0.076
Rat Oral Acute Toxicity : 0.339
FDAMDD : 0.491
Skin Sensitization : 0.694
Carcinogencity : 0.621
Eye Corrosion : 0.034
Eye Irritation : 0.766
Respiratory Toxicity : 0.775
Bioconcentration Factor : 3.024
IGC50 : 4.266
LC50FM : 5.098
LC50DM : 5.663
NR-AR : 0.026
NR-AR-LBD: 0.02
NR-AhR : 0.83
NR-Aromatase : 0.23
NR-ER : 0.347
NR-ER-LBD : 0.599
NR-PPAR-gamma : 0.454
SR-ARE : 0.089
SR-ATAD5 : 0.009
SR-HSE : 0.08
SR-MMP : 0.572
SR-p53 : 0.441
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.251
t1/2 : 0.17
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