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Details of : Heptanoic acid
Canonical Smiles : CCCCCCC(=O)O
Inchi Key : MNWFXJYAOYHMED-UHFFFAOYSA-N
IUPAC : heptanoic acid
Pubchem ID : 8094
Smiles : CCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 130.1
Volume : 144.572
Density : 0.9
nHA : 2
nHD : 1
nRot : 5
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 5
Stereo Centers : 0
TPSA : 37.3
logS : -1.862
logP: 2.379
logD7.4 : 1.467
ABSORPTION
Caco-2 Permeability : -4.746
MDCK Permeability : 0.0000277099
Pgp-inhibitor : 0.013
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.029
F30% : 0.516
DISTRIBUTION
PPB : 0.833334
VD : 0.242
BBB Penetration : 0.874
Fu : 0.239482
METABOLISM
CYP 1A2 inhibitor : 0.047
CYP 1A2 substrate : 0.51
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.577
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.957
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.193
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.043
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MEDICINAL CHEMISTRY
QED : 0.578
SAscore : 1.459
Fsp : 0.857
MCE-18 : 0
NPscore : 0.771
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 : 0.013
H-HT : 0.053
DILI : 0.047
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.122
FDAMDD : 0.019
Skin Sensitization : 0.236
Carcinogencity : 0.23
Eye Corrosion : 0.982
Eye Irritation : 0.99
Respiratory Toxicity : 0.167
Bioconcentration Factor : 0.356
IGC50 : 2.994
LC50FM : 2.948
LC50DM : 3.554
NR-AR : 0.13
NR-AR-LBD: 0.003
NR-AhR : 0.016
NR-Aromatase : 0.007
NR-ER : 0.084
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.771
SR-ARE : 0.056
SR-ATAD5 : 0.007
SR-HSE : 0.026
SR-MMP : 0.013
SR-p53 : 0.006
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 : 4.774
t1/2 : 0.797
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