Canonical Smiles : Ccoc(=O)C=C(C)C=Cc1(C(=Cc(=O)Cc1(C)C)C)O
Inchi Key : Xcgjmmchedxhtp-Ghyolmrssa-N
IUPAC : Ethyl (2Z,4E)-5-(1-Hydroxy-2,6,6-Trimethyl-4-Oxocyclohex-2-En-1-Yl)-3-Methylpenta-2,4-Dienoate
Pubchem ID : 6444702
Smiles : CCOC(=O)C=C(C)C=CC1(O)C(C)=CC(=O)CC1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 292.17
Volume : 316.01
Density : 0.925
nHA : 4
nHD : 1
nRot : 5
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 10
Flexibility : 0.5
Stereo Centers : 1
TPSA : 63.6
logS : -2.931
logP: 2.945
logD7.4 : 2.755
ABSORPTION
Caco-2 Permeability : -4.656
MDCK Permeability : 0.0000364347
Pgp-inhibitor : 0.722
Pgp-substrate : 0.005
HIA : 0.01
F20% : 0.889
F30% : 0.011
DISTRIBUTION
PPB : 0.847524
VD : 1.498
BBB Penetration : 0.728
Fu : 0.128765
METABOLISM
CYP 1A2 inhibitor : 0.124
CYP 1A2 substrate : 0.396
CYP 2C19 inhibitor : 0.907
CYP 2C19 substrate : 0.828
CYP 2C9 inhibitor : 0.726
CYP 2C9 substrate : 0.161
CYP 2D6 inhibitor : 0.086
CYP 2D6 substrate : 0.131
CYP 3A4 inhibitor : 0.346
CYP 3A4 substrate : 0.74
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MEDICINAL CHEMISTRY
QED : 0.491
SAscore : 3.688
Fsp : 0.529
MCE-18 : 29
NPscore : 2.304
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.036
H-HT : 0.343
DILI : 0.043
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.501
FDAMDD : 0.908
Skin Sensitization : 0.941
Carcinogencity : 0.573
Eye Corrosion : 0.004
Eye Irritation : 0.092
Respiratory Toxicity : 0.698
Bioconcentration Factor : 0.528
IGC50 : 2.833
LC50FM : 4.298
LC50DM : 3.968
NR-AR : 0.833
NR-AR-LBD: 0.856
NR-AhR : 0.009
NR-Aromatase : 0.735
NR-ER : 0.112
NR-ER-LBD : 0.212
NR-PPAR-gamma : 0.121
SR-ARE : 0.776
SR-ATAD5 : 0.268
SR-HSE : 0.72
SR-MMP : 0.12
SR-p53 : 0.599
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.548
t1/2 : 0.715
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