Canonical Smiles : CC1=C(C(=C(C=C1)O)C)C2C(CC(=O)O2)C(C)C
Inchi Key : AFNNYRDPAGKWOO-UHFFFAOYSA-N
IUPAC : 5-(3-hydroxy-2,6-dimethylphenyl)-4-propan-2-yloxolan-2-one
Pubchem ID : 162849607
Smiles : Cc1ccc(O)c(C)c1C1OC(=O)CC1C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 248.14
Volume : 266.708
Density : 0.93
nHA : 3
nHD : 1
nRot : 2
nRing : 2
Max Ring : 6
nHet: 3
fChar : 0
nRig : 12
Flexibility : 0.167
Stereo Centers : 2
TPSA : 46.53
logS : -3.678
logP: 3.497
logD7.4 : 3.217
ABSORPTION
Caco-2 Permeability : -4.572
MDCK Permeability : 0.0000187513
Pgp-inhibitor : 0
Pgp-substrate : 0.007
HIA : 0.006
F20% : 0.049
F30% : 0.661
DISTRIBUTION
PPB : 0.942945
VD : 0.618
BBB Penetration : 0.705
Fu : 0.0551025
METABOLISM
CYP 1A2 inhibitor : 0.17
CYP 1A2 substrate : 0.731
CYP 2C19 inhibitor : 0.746
CYP 2C19 substrate : 0.842
CYP 2C9 inhibitor : 0.787
CYP 2C9 substrate : 0.943
CYP 2D6 inhibitor : 0.061
CYP 2D6 substrate : 0.502
CYP 3A4 inhibitor : 0.624
CYP 3A4 substrate : 0.621
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MEDICINAL CHEMISTRY
QED : 0.817
SAscore : 3.527
Fsp : 0.533
MCE-18 : 45.652
NPscore : 1.277
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.358
DILI : 0.748
AMES Toxicity : 0.078
Rat Oral Acute Toxicity : 0.079
FDAMDD : 0.06
Skin Sensitization : 0.239
Carcinogencity : 0.522
Eye Corrosion : 0.22
Eye Irritation : 0.912
Respiratory Toxicity : 0.137
Bioconcentration Factor : 1.363
IGC50 : 4.462
LC50FM : 4.506
LC50DM : 5.805
NR-AR : 0.118
NR-AR-LBD: 0.004
NR-AhR : 0.084
NR-Aromatase : 0.033
NR-ER : 0.1
NR-ER-LBD : 0.66
NR-PPAR-gamma : 0.007
SR-ARE : 0.026
SR-ATAD5 : 0.008
SR-HSE : 0.115
SR-MMP : 0.59
SR-p53 : 0.245
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.406
t1/2 : 0.655
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