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Details of : Isobutyl nonyl ester
Canonical Smiles : CCCCCCCCCOC(=O)C(=O)OCC(C)C
Inchi Key : FFFMBVYSYMUSKR-UHFFFAOYSA-N
IUPAC : 2-O-(2-methylpropyl) 1-O-nonyl oxalate
Pubchem ID : 6420705
Smiles : CCCCCCCCCOC(=O)C(=O)OCC(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 272.2
Volume : 297.884
Density : 0.914
nHA : 4
nHD : 0
nRot : 13
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 2
Flexibility : 6.5
Stereo Centers : 0
TPSA : 52.6
logS : -4.748
logP: 5.26
logD7.4 : 3.69
ABSORPTION
Caco-2 Permeability : -4.554
MDCK Permeability : 0.0000253098
Pgp-inhibitor : 0.706
Pgp-substrate : 0
HIA : 0.001
F20% : 0.997
F30% : 0.973
DISTRIBUTION
PPB : 0.967363
VD : 0.82
BBB Penetration : 0.104
Fu : 0.0266096
METABOLISM
CYP 1A2 inhibitor : 0.458
CYP 1A2 substrate : 0.208
CYP 2C19 inhibitor : 0.721
CYP 2C19 substrate : 0.107
CYP 2C9 inhibitor : 0.527
CYP 2C9 substrate : 0.81
CYP 2D6 inhibitor : 0.046
CYP 2D6 substrate : 0.039
CYP 3A4 inhibitor : 0.231
CYP 3A4 substrate : 0.128
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MEDICINAL CHEMISTRY
QED : 0.347
SAscore : 2.104
Fsp : 0.867
MCE-18 : 0
NPscore : 0.166
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.134
H-HT : 0.007
DILI : 0.051
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.007
Skin Sensitization : 0.94
Carcinogencity : 0.138
Eye Corrosion : 0.942
Eye Irritation : 0.988
Respiratory Toxicity : 0.188
Bioconcentration Factor : 0.93
IGC50 : 4.955
LC50FM : 5.273
LC50DM : 4.722
NR-AR : 0.464
NR-AR-LBD: 0.004
NR-AhR : 0.029
NR-Aromatase : 0.049
NR-ER : 0.262
NR-ER-LBD : 0.046
NR-PPAR-gamma : 0.012
SR-ARE : 0.063
SR-ATAD5 : 0.007
SR-HSE : 0.355
SR-MMP : 0.004
SR-p53 : 0.021
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 : 1
EXCRETION
CL : 10.005
t1/2 : 0.303
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