Canonical Smiles : CC1=CC(=O)CC(C1(C=CC(=O)C)O)(C)C
Inchi Key : JJRYPZMXNLLZFH-URWSZGRFSA-N
IUPAC : (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
Pubchem ID : 688492
Smiles : CC1=CC(=O)CC(C1(C=CC(=O)C)O)(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.13
Volume : 240.673
Density : 0.923
nHA : 3
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 9
Flexibility : 0.222
Stereo Centers : 1
TPSA : 54.37
logS : -1.925
logP: 1.263
logD7.4 : 1.329
ABSORPTION
Caco-2 Permeability : -4.622
MDCK Permeability : 0.0000338541
Pgp-inhibitor : 0.026
Pgp-substrate : 0.001
HIA : 0.009
F20% : 0.003
F30% : 0.001
DISTRIBUTION
PPB : 0.784582
VD : 0.917
BBB Penetration : 0.181
Fu : 0.144423
METABOLISM
CYP 1A2 inhibitor : 0.017
CYP 1A2 substrate : 0.428
CYP 2C19 inhibitor : 0.085
CYP 2C19 substrate : 0.797
CYP 2C9 inhibitor : 0.093
CYP 2C9 substrate : 0.106
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.103
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.733
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MEDICINAL CHEMISTRY
QED : 0.725
SAscore : 3.759
Fsp : 0.538
MCE-18 : 27.6
NPscore : 2.862
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.687
DILI : 0.117
AMES Toxicity : 0.085
Rat Oral Acute Toxicity : 0.672
FDAMDD : 0.882
Skin Sensitization : 0.929
Carcinogencity : 0.935
Eye Corrosion : 0.019
Eye Irritation : 0.477
Respiratory Toxicity : 0.924
Bioconcentration Factor : 0.533
IGC50 : 3.245
LC50FM : 3.161
LC50DM : 3.774
NR-AR : 0.889
NR-AR-LBD: 0.732
NR-AhR : 0.014
NR-Aromatase : 0.266
NR-ER : 0.158
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.005
SR-ARE : 0.163
SR-ATAD5 : 0.033
SR-HSE : 0.393
SR-MMP : 0.028
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.759
t1/2 : 0.787
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