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Details of : 15-Tetracosenoic acid
Canonical Smiles : CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O
Inchi Key : GWHCXVQVJPWHRF-KTKRTIGZSA-N
IUPAC : (Z)-tetracos-15-enoic acid
Pubchem ID : 5281120
Smiles : CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 366.35
Volume : 435.968
Density : 0.84
nHA : 2
nHD : 1
nRot : 21
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 10.5
Stereo Centers : 0
TPSA : 37.3
logS : -6.598
logP: 9.494
logD7.4 : 3.968
ABSORPTION
Caco-2 Permeability : -5.099
MDCK Permeability : 0.000014862
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.008
F20% : 0.17
F30% : 0.939
DISTRIBUTION
PPB : 0.992258
VD : 1.551
BBB Penetration : 0.016
Fu : 0.00918747
METABOLISM
CYP 1A2 inhibitor : 0.158
CYP 1A2 substrate : 0.156
CYP 2C19 inhibitor : 0.239
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.087
CYP 2C9 substrate : 0.994
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.038
CYP 3A4 inhibitor : 0.102
CYP 3A4 substrate : 0.008
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MEDICINAL CHEMISTRY
QED : 0.163
SAscore : 2.084
Fsp : 0.875
MCE-18 : 0
NPscore : 0.669
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.125
H-HT : 0.012
DILI : 0.017
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.012
Skin Sensitization : 0.965
Carcinogencity : 0.05
Eye Corrosion : 0.974
Eye Irritation : 0.926
Respiratory Toxicity : 0.597
Bioconcentration Factor : 1.798
IGC50 : 5.668
LC50FM : 3.917
LC50DM : 5.272
NR-AR : 0.182
NR-AR-LBD: 0.002
NR-AhR : 0.01
NR-Aromatase : 0.219
NR-ER : 0.325
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.972
SR-ARE : 0.386
SR-ATAD5 : 0.002
SR-HSE : 0.673
SR-MMP : 0.697
SR-p53 : 0.068
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.711
t1/2 : 0.24
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