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Details of : Tetradecanoic acid
Canonical Smiles : CCCCCCCCCCCCCC(=O)O
Inchi Key : TUNFSRHWOTWDNC-UHFFFAOYSA-N
IUPAC : tetradecanoic acid
Pubchem ID : 11005
Smiles : CCCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 228.21
Volume : 265.644
Density : 0.859
nHA : 2
nHD : 1
nRot : 12
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 12
Stereo Centers : 0
TPSA : 37.3
logS : -4.378
logP: 5.82
logD7.4 : 3.023
ABSORPTION
Caco-2 Permeability : -4.96
MDCK Permeability : 0.0000277972
Pgp-inhibitor : 0.028
Pgp-substrate : 0
HIA : 0.005
F20% : 0.754
F30% : 0.987
DISTRIBUTION
PPB : 0.982013
VD : 0.416
BBB Penetration : 0.163
Fu : 0.0127862
METABOLISM
CYP 1A2 inhibitor : 0.256
CYP 1A2 substrate : 0.202
CYP 2C19 inhibitor : 0.099
CYP 2C19 substrate : 0.213
CYP 2C9 inhibitor : 0.249
CYP 2C9 substrate : 0.986
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.069
CYP 3A4 inhibitor : 0.017
CYP 3A4 substrate : 0.024
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MEDICINAL CHEMISTRY
QED : 0.488
SAscore : 1.637
Fsp : 0.929
MCE-18 : 0
NPscore : 0.433
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 : 0.04
H-HT : 0.03
DILI : 0.042
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.015
Skin Sensitization : 0.807
Carcinogencity : 0.078
Eye Corrosion : 0.979
Eye Irritation : 0.983
Respiratory Toxicity : 0.848
Bioconcentration Factor : 0.78
IGC50 : 4.867
LC50FM : 5.091
LC50DM : 4.127
NR-AR : 0.304
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.033
NR-ER : 0.262
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.974
SR-ARE : 0.175
SR-ATAD5 : 0.005
SR-HSE : 0.093
SR-MMP : 0.113
SR-p53 : 0.022
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 : 2.303
t1/2 : 0.718
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