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Details of : n-Hexadecanoic acid
Canonical Smiles : CCCCCCCCCCCCCCCC(=O)O
Inchi Key : IPCSVZSSVZVIGE-UHFFFAOYSA-N
IUPAC : hexadecanoic acid
Pubchem ID : 985
Smiles : CCCCCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 256.24
Volume : 300.236
Density : 0.853
nHA : 2
nHD : 1
nRot : 14
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 14
Stereo Centers : 0
TPSA : 37.3
logS : -5.223
logP: 6.732
logD7.4 : 3.235
ABSORPTION
Caco-2 Permeability : -5.027
MDCK Permeability : 0.0000246806
Pgp-inhibitor : 0.009
Pgp-substrate : 0
HIA : 0.005
F20% : 0.644
F30% : 0.991
DISTRIBUTION
PPB : 0.98955
VD : 0.608
BBB Penetration : 0.06
Fu : 0.0100727
METABOLISM
CYP 1A2 inhibitor : 0.3
CYP 1A2 substrate : 0.194
CYP 2C19 inhibitor : 0.203
CYP 2C19 substrate : 0.11
CYP 2C9 inhibitor : 0.174
CYP 2C9 substrate : 0.989
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.054
CYP 3A4 inhibitor : 0.024
CYP 3A4 substrate : 0.019
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MEDICINAL CHEMISTRY
QED : 0.413
SAscore : 1.691
Fsp : 0.938
MCE-18 : 0
NPscore : 0.385
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 : 0.056
H-HT : 0.026
DILI : 0.043
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.015
Skin Sensitization : 0.899
Carcinogencity : 0.064
Eye Corrosion : 0.977
Eye Irritation : 0.978
Respiratory Toxicity : 0.891
Bioconcentration Factor : 1.298
IGC50 : 5.142
LC50FM : 5.246
LC50DM : 4.357
NR-AR : 0.335
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.041
NR-ER : 0.298
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.979
SR-ARE : 0.224
SR-ATAD5 : 0.004
SR-HSE : 0.194
SR-MMP : 0.177
SR-p53 : 0.027
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 : 2.377
t1/2 : 0.61
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