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Details of : (E)-2-Hexanoic acid
Canonical Smiles : CCCC=CC(=O)O
Inchi Key : NIONDZDPPYHYKY-SNAWJCMRSA-N
IUPAC : (E)-hex-2-enoic acid
Pubchem ID : 5282707
Smiles : CCCC=CC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 114.07
Volume : 124.64
Density : 0.915
nHA : 2
nHD : 1
nRot : 3
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 1.5
Stereo Centers : 0
TPSA : 37.3
logS : -0.735
logP: 1.819
logD7.4 : 0.919
ABSORPTION
Caco-2 Permeability : -4.614
MDCK Permeability : 0.0000929291
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.001
F30% : 0.008
DISTRIBUTION
PPB : 0.381045
VD : 0.245
BBB Penetration : 0.844
Fu : 0.401669
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.116
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.087
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.924
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.195
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.051
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MEDICINAL CHEMISTRY
QED : 0.563
SAscore : 2.618
Fsp : 0.5
MCE-18 : 0
NPscore : 1.832
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 : 0.004
H-HT : 0.039
DILI : 0.025
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.017
Skin Sensitization : 0.339
Carcinogencity : 0.176
Eye Corrosion : 0.993
Eye Irritation : 0.995
Respiratory Toxicity : 0.134
Bioconcentration Factor : 0.323
IGC50 : 2.462
LC50FM : 3.075
LC50DM : 3.2
NR-AR : 0.291
NR-AR-LBD: 0.044
NR-AhR : 0.02
NR-Aromatase : 0.004
NR-ER : 0.082
NR-ER-LBD : 0.029
NR-PPAR-gamma : 0.21
SR-ARE : 0.079
SR-ATAD5 : 0.006
SR-HSE : 0.018
SR-MMP : 0.015
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 : 9.438
t1/2 : 0.85
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