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Details of : Pentadecan-2-one
Canonical Smiles : CCCCCCCCCCCCCC(=O)C
Inchi Key : CJPNOLIZCWDHJK-UHFFFAOYSA-N
IUPAC : pentadecan-2-one
Pubchem ID : 61303
Smiles : CCCCCCCCCCCCCC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 226.23
Volume : 274.15
Density : 0.825
nHA : 1
nHD : 0
nRot : 12
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 12
Stereo Centers : 0
TPSA : 17.07
logS : -5.944
logP: 5.675
logD7.4 : 4.245
ABSORPTION
Caco-2 Permeability : -4.7
MDCK Permeability : 0.0000125323
Pgp-inhibitor : 0.028
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.999
F30% : 0.999
DISTRIBUTION
PPB : 0.979992
VD : 1.627
BBB Penetration : 0.604
Fu : 0.0164633
METABOLISM
CYP 1A2 inhibitor : 0.498
CYP 1A2 substrate : 0.245
CYP 2C19 inhibitor : 0.446
CYP 2C19 substrate : 0.133
CYP 2C9 inhibitor : 0.202
CYP 2C9 substrate : 0.953
CYP 2D6 inhibitor : 0.061
CYP 2D6 substrate : 0.173
CYP 3A4 inhibitor : 0.18
CYP 3A4 substrate : 0.067
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MEDICINAL CHEMISTRY
QED : 0.414
SAscore : 1.739
Fsp : 0.933
MCE-18 : 0
NPscore : 0.452
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 : 0.188
H-HT : 0.015
DILI : 0.205
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.026
FDAMDD : 0.028
Skin Sensitization : 0.923
Carcinogencity : 0.053
Eye Corrosion : 0.99
Eye Irritation : 0.931
Respiratory Toxicity : 0.795
Bioconcentration Factor : 2.58
IGC50 : 5.173
LC50FM : 5.598
LC50DM : 4.508
NR-AR : 0.012
NR-AR-LBD: 0.002
NR-AhR : 0.013
NR-Aromatase : 0.022
NR-ER : 0.489
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.286
SR-ARE : 0.091
SR-ATAD5 : 0.009
SR-HSE : 0.369
SR-MMP : 0.017
SR-p53 : 0.009
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 : 4.262
t1/2 : 0.309
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