Canonical Smiles : Cc(=Cco)Ccc=C(C)C(=O)O
Inchi Key : Smfmbddfgpdmmd-Rfswuzddsa-N
IUPAC : (2E,6E)-8-Hydroxy-2,6-Dimethylocta-2,6-Dienoic Acid
Pubchem ID : 12681385
Smiles : CC(=CCO)CC=CC(C)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 184.11
Volume : 199.978
Density : 0.921
nHA : 3
nHD : 2
nRot : 5
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 3
Flexibility : 1.667
Stereo Centers : 1
TPSA : 57.53
logS : -1.085
logP: 1.822
logD7.4 : 0.836
ABSORPTION
Caco-2 Permeability : -4.809
MDCK Permeability : 0.00323558
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.179
F30% : 0.914
DISTRIBUTION
PPB : 0.669213
VD : 0.489
BBB Penetration : 0.976
Fu : 0.419561
METABOLISM
CYP 1A2 inhibitor : 0.017
CYP 1A2 substrate : 0.085
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.773
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.131
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.045
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MEDICINAL CHEMISTRY
QED : 0.638
SAscore : 3.682
Fsp : 0.5
MCE-18 : 3
NPscore : 2.835
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.192
DILI : 0.262
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.07
FDAMDD : 0.005
Skin Sensitization : 0.403
Carcinogencity : 0.034
Eye Corrosion : 0.876
Eye Irritation : 0.991
Respiratory Toxicity : 0.061
Bioconcentration Factor : 0.223
IGC50 : 2.245
LC50FM : 3.719
LC50DM : 2.825
NR-AR : 0.139
NR-AR-LBD: 0.006
NR-AhR : 0.014
NR-Aromatase : 0.005
NR-ER : 0.116
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.035
SR-ARE : 0.051
SR-ATAD5 : 0.005
SR-HSE : 0.075
SR-MMP : 0.018
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.749
t1/2 : 0.925
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