Canonical Smiles : Cc(=Cccc(=Cccc(=Ccc1=C(C(=Cc(=C1)C(=O)O)O)O)C)C)C
Inchi Key : Vwhkymbcxcsqez-Kkyjlssqsa-N
IUPAC : 3,4-Dihydroxy-5-[(2E,6Z)-3,7,11-Trimethyldodeca-2,6,10-Trienyl]Benzoic Acid
Pubchem ID : 13845942
Smiles : CC(C)=CCCC(C)=CCC=C(C)CCc1cc(C(=O)O)cc(O)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 358.21
Volume : 397.217
Density : 0.902
nHA : 4
nHD : 3
nRot : 9
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 10
Flexibility : 0.9
Stereo Centers : 0
TPSA : 77.76
logS : -3.066
logP: 6.917
logD7.4 : 3.878
ABSORPTION
Caco-2 Permeability : -4.899
MDCK Permeability : 0.00000782981
Pgp-inhibitor : 0.085
Pgp-substrate : 0.002
HIA : 0.011
F20% : 0.991
F30% : 0.996
DISTRIBUTION
PPB : 0.930854
VD : 2.587
BBB Penetration : 0.024
Fu : 0.0653833
METABOLISM
CYP 1A2 inhibitor : 0.306
CYP 1A2 substrate : 0.136
CYP 2C19 inhibitor : 0.048
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.689
CYP 2C9 substrate : 0.234
CYP 2D6 inhibitor : 0.757
CYP 2D6 substrate : 0.116
CYP 3A4 inhibitor : 0.081
CYP 3A4 substrate : 0.048
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MEDICINAL CHEMISTRY
QED : 0.387
SAscore : 2.945
Fsp : 0.409
MCE-18 : 11
NPscore : 1.756
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.952
DILI : 0.544
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.056
FDAMDD : 0.028
Skin Sensitization : 0.781
Carcinogencity : 0.738
Eye Corrosion : 0.007
Eye Irritation : 0.371
Respiratory Toxicity : 0.111
Bioconcentration Factor : 0.354
IGC50 : 2.999
LC50FM : 4.856
LC50DM : 5.215
NR-AR : 0.2
NR-AR-LBD: 0.012
NR-AhR : 0.294
NR-Aromatase : 0.045
NR-ER : 0.533
NR-ER-LBD : 0.505
NR-PPAR-gamma : 0.888
SR-ARE : 0.594
SR-ATAD5 : 0.009
SR-HSE : 0.89
SR-MMP : 0.884
SR-p53 : 0.193
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.598
t1/2 : 0.852
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