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Details of : Nonanoic acid
Canonical Smiles : CCCCCCCCC(=O)O
Inchi Key : FBUKVWPVBMHYJY-UHFFFAOYSA-N
IUPAC : nonanoic acid
Pubchem ID : 8158
Smiles : CCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 158.13
Volume : 179.164
Density : 0.883
nHA : 2
nHD : 1
nRot : 7
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 7
Stereo Centers : 0
TPSA : 37.3
logS : -2.709
logP: 3.366
logD7.4 : 1.994
ABSORPTION
Caco-2 Permeability : -4.823
MDCK Permeability : 0.000032132
Pgp-inhibitor : 0.026
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.724
F30% : 0.946
DISTRIBUTION
PPB : 0.926681
VD : 0.253
BBB Penetration : 0.839
Fu : 0.0806977
METABOLISM
CYP 1A2 inhibitor : 0.069
CYP 1A2 substrate : 0.484
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.68
CYP 2C9 inhibitor : 0.065
CYP 2C9 substrate : 0.971
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.138
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.038
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MEDICINAL CHEMISTRY
QED : 0.578
SAscore : 1.508
Fsp : 0.889
MCE-18 : 0
NPscore : 0.63
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.042
DILI : 0.045
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.088
FDAMDD : 0.018
Skin Sensitization : 0.355
Carcinogencity : 0.148
Eye Corrosion : 0.981
Eye Irritation : 0.989
Respiratory Toxicity : 0.384
Bioconcentration Factor : 0.377
IGC50 : 3.427
LC50FM : 3.396
LC50DM : 3.682
NR-AR : 0.195
NR-AR-LBD: 0.003
NR-AhR : 0.012
NR-Aromatase : 0.012
NR-ER : 0.113
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.922
SR-ARE : 0.077
SR-ATAD5 : 0.007
SR-HSE : 0.029
SR-MMP : 0.02
SR-p53 : 0.009
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 : 3.242
t1/2 : 0.799
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