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Details of : 15-Tetracosenoic acid metyl ester
Canonical Smiles : CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC
Inchi Key : AINIZSBLAFHZCP-ZHACJKMWSA-N
IUPAC : methyl (E)-tetracos-15-enoate
Pubchem ID : 5364424
Smiles : CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 380.37
Volume : 453.264
Density : 0.839
nHA : 2
nHD : 0
nRot : 22
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 11
Stereo Centers : 0
TPSA : 26.3
logS : -7.222
logP: 9.945
logD7.4 : 4.817
ABSORPTION
Caco-2 Permeability : -4.97
MDCK Permeability : 0.0000101265
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.004
F20% : 0.704
F30% : 0.995
DISTRIBUTION
PPB : 0.981034
VD : 4.262
BBB Penetration : 0.043
Fu : 0.0138843
METABOLISM
CYP 1A2 inhibitor : 0.133
CYP 1A2 substrate : 0.163
CYP 2C19 inhibitor : 0.235
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.095
CYP 2C9 substrate : 0.966
CYP 2D6 inhibitor : 0.221
CYP 2D6 substrate : 0.047
CYP 3A4 inhibitor : 0.324
CYP 3A4 substrate : 0.028
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MEDICINAL CHEMISTRY
QED : 0.113
SAscore : 2.15
Fsp : 0.88
MCE-18 : 0
NPscore : 0.566
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 : 0.403
H-HT : 0.013
DILI : 0.122
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.016
Skin Sensitization : 0.979
Carcinogencity : 0.05
Eye Corrosion : 0.945
Eye Irritation : 0.913
Respiratory Toxicity : 0.563
Bioconcentration Factor : 1.649
IGC50 : 5.908
LC50FM : 4.601
LC50DM : 5.937
NR-AR : 0.607
NR-AR-LBD: 0.003
NR-AhR : 0.01
NR-Aromatase : 0.124
NR-ER : 0.327
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.142
SR-ARE : 0.17
SR-ATAD5 : 0.004
SR-HSE : 0.66
SR-MMP : 0.05
SR-p53 : 0.024
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 : 4.863
t1/2 : 0.091
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