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Details of : Nonadecan-2-one
Canonical Smiles : CCCCCCCCCCCCCCCCCC(=O)C
Inchi Key : IEDKVDCIEARIIU-UHFFFAOYSA-N
IUPAC : nonadecan-2-one
Pubchem ID : 69423
Smiles : CCCCCCCCCCCCCCCCCC(=O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 282.29
Volume : 343.334
Density : 0.822
nHA : 1
nHD : 0
nRot : 16
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 16
Stereo Centers : 0
TPSA : 17.07
logS : -6.779
logP: 7.572
logD7.4 : 4.511
ABSORPTION
Caco-2 Permeability : -4.87
MDCK Permeability : 0.00000913307
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.999
F30% : 1
DISTRIBUTION
PPB : 0.988808
VD : 2.322
BBB Penetration : 0.082
Fu : 0.0132084
METABOLISM
CYP 1A2 inhibitor : 0.159
CYP 1A2 substrate : 0.192
CYP 2C19 inhibitor : 0.301
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.098
CYP 2C9 substrate : 0.964
CYP 2D6 inhibitor : 0.132
CYP 2D6 substrate : 0.098
CYP 3A4 inhibitor : 0.194
CYP 3A4 substrate : 0.043
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MEDICINAL CHEMISTRY
QED : 0.283
SAscore : 1.715
Fsp : 0.947
MCE-18 : 0
NPscore : 0.362
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 : 0.294
H-HT : 0.012
DILI : 0.279
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.028
Skin Sensitization : 0.947
Carcinogencity : 0.037
Eye Corrosion : 0.992
Eye Irritation : 0.916
Respiratory Toxicity : 0.807
Bioconcentration Factor : 1.993
IGC50 : 5.588
LC50FM : 6.017
LC50DM : 5.205
NR-AR : 0.021
NR-AR-LBD: 0.002
NR-AhR : 0.017
NR-Aromatase : 0.049
NR-ER : 0.441
NR-ER-LBD : 0.022
NR-PPAR-gamma : 0.409
SR-ARE : 0.182
SR-ATAD5 : 0.009
SR-HSE : 0.408
SR-MMP : 0.025
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.003
t1/2 : 0.15
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