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Details of : HEXANOIC ACID
Canonical Smiles : CCCCCC(=O)O
Inchi Key : FUZZWVXGSFPDMH-UHFFFAOYSA-N
IUPAC : hexanoic acid
Pubchem ID : 8892
Smiles : CCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 116.08
Volume : 127.276
Density : 0.912
nHA : 2
nHD : 1
nRot : 4
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 4
Stereo Centers : 0
TPSA : 37.3
logS : -1.245
logP: 1.875
logD7.4 : 1.216
ABSORPTION
Caco-2 Permeability : -4.721
MDCK Permeability : 0.0000343269
Pgp-inhibitor : 0.008
Pgp-substrate : 0.002
HIA : 0.007
F20% : 0.005
F30% : 0.166
DISTRIBUTION
PPB : 0.711412
VD : 0.245
BBB Penetration : 0.878
Fu : 0.372132
METABOLISM
CYP 1A2 inhibitor : 0.042
CYP 1A2 substrate : 0.425
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.408
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.948
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.221
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.046
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MEDICINAL CHEMISTRY
QED : 0.567
SAscore : 1.436
Fsp : 0.833
MCE-18 : 0
NPscore : 0.734
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.063
DILI : 0.049
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.13
FDAMDD : 0.018
Skin Sensitization : 0.208
Carcinogencity : 0.213
Eye Corrosion : 0.983
Eye Irritation : 0.991
Respiratory Toxicity : 0.11
Bioconcentration Factor : 0.352
IGC50 : 2.813
LC50FM : 2.794
LC50DM : 3.499
NR-AR : 0.087
NR-AR-LBD: 0.004
NR-AhR : 0.018
NR-Aromatase : 0.006
NR-ER : 0.078
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.639
SR-ARE : 0.048
SR-ATAD5 : 0.007
SR-HSE : 0.024
SR-MMP : 0.011
SR-p53 : 0.005
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 : 5.645
t1/2 : 0.798
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