Canonical Smiles : Cc1(Cc(Cc2(C1=Cc(=O)O2)C)O)C
Inchi Key : Xevqxkkkavvsmw-Wrworjqwsa-N
IUPAC : (6S,7Ar)-6-Hydroxy-4,4,7A-Trimethyl-6,7-Dihydro-5H-1-Benzofuran-2-One
Pubchem ID : 100332
Smiles : CC1(C)CC(O)CC2(C)OC(=O)C=C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.11
Volume : 202.797
Density : 0.967
nHA : 3
nHD : 1
nRot : 0
nRing : 2
Max Ring : 9
nHet: 3
fChar : 0
nRig : 11
Flexibility : 0
Stereo Centers : 2
TPSA : 46.53
logS : -1.872
logP: 1.745
logD7.4 : 1.363
ABSORPTION
Caco-2 Permeability : -4.607
MDCK Permeability : 0.0000312785
Pgp-inhibitor : 0.037
Pgp-substrate : 0.086
HIA : 0.012
F20% : 0.082
F30% : 0.027
DISTRIBUTION
PPB : 0.540515
VD : 1.348
BBB Penetration : 0.99
Fu : 0.581553
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.735
CYP 2C19 inhibitor : 0.077
CYP 2C19 substrate : 0.869
CYP 2C9 inhibitor : 0.059
CYP 2C9 substrate : 0.26
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.104
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.341
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MEDICINAL CHEMISTRY
QED : 0.596
SAscore : 4.197
Fsp : 0.727
MCE-18 : 37.895
NPscore : 2.982
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.17
DILI : 0.051
AMES Toxicity : 0.132
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.418
Skin Sensitization : 0.09
Carcinogencity : 0.471
Eye Corrosion : 0.218
Eye Irritation : 0.321
Respiratory Toxicity : 0.563
Bioconcentration Factor : 0.455
IGC50 : 1.572
LC50FM : 2.633
LC50DM : 4.157
NR-AR : 0.393
NR-AR-LBD: 0.567
NR-AhR : 0.006
NR-Aromatase : 0.227
NR-ER : 0.089
NR-ER-LBD : 0.148
NR-PPAR-gamma : 0.904
SR-ARE : 0.19
SR-ATAD5 : 0.087
SR-HSE : 0.116
SR-MMP : 0.28
SR-p53 : 0.555
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.814
t1/2 : 0.72
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