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Details of : 5-Heptenoic Acid
Canonical Smiles : CC=CCCCC(=O)O
Inchi Key : KPSZWAJWFMFMFF-NSCUHMNNSA-N
IUPAC : (E)-hept-5-enoic acid
Pubchem ID : 5282712
Smiles : CC=CCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 128.08
Volume : 141.936
Density : 0.902
nHA : 2
nHD : 1
nRot : 4
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 2
Stereo Centers : 0
TPSA : 37.3
logS : -1.213
logP: 1.933
logD7.4 : 1.355
ABSORPTION
Caco-2 Permeability : -4.82
MDCK Permeability : 0.000100458
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.008
F20% : 0.001
F30% : 0.006
DISTRIBUTION
PPB : 0.683217
VD : 0.283
BBB Penetration : 0.903
Fu : 0.361989
METABOLISM
CYP 1A2 inhibitor : 0.029
CYP 1A2 substrate : 0.178
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.119
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.953
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.246
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.047
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MEDICINAL CHEMISTRY
QED : 0.463
SAscore : 2.232
Fsp : 0.571
MCE-18 : 0
NPscore : 1.853
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 : 0.008
H-HT : 0.072
DILI : 0.023
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.048
FDAMDD : 0.018
Skin Sensitization : 0.309
Carcinogencity : 0.187
Eye Corrosion : 0.982
Eye Irritation : 0.991
Respiratory Toxicity : 0.081
Bioconcentration Factor : 0.381
IGC50 : 2.587
LC50FM : 2.943
LC50DM : 3.405
NR-AR : 0.131
NR-AR-LBD: 0.006
NR-AhR : 0.013
NR-Aromatase : 0.006
NR-ER : 0.084
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.846
SR-ARE : 0.065
SR-ATAD5 : 0.006
SR-HSE : 0.034
SR-MMP : 0.016
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 : 7.41
t1/2 : 0.829
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