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Details of : 16-Hentriacontanone
Canonical Smiles : Cccccccccccccccc(=O)Ccccccccccccccc
Inchi Key : Unrfdarcmohdbj-Uhfffaoysa-N
IUPAC : Hentriacontan-16-One
Pubchem ID : 94741
Smiles : CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 450.48
Volume : 550.886
Density : 0.818
nHA : 1
nHD : 0
nRot : 28
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 28
Stereo Centers : 0
TPSA : 17.07
logS : -7.516
logP: 12.57
logD7.4 : 5.415
ABSORPTION
Caco-2 Permeability : -5.338
MDCK Permeability : 0.00000326703
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.833
F30% : 1
DISTRIBUTION
PPB : 0.986021
VD : 3.615
BBB Penetration : 0.002
Fu : 0.00633426
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.133
CYP 2C19 inhibitor : 0.101
CYP 2C19 substrate : 0.045
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.979
CYP 2D6 inhibitor : 0.038
CYP 2D6 substrate : 0.026
CYP 3A4 inhibitor : 0.159
CYP 3A4 substrate : 0.012
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MEDICINAL CHEMISTRY
QED : 0.108
SAscore : 1.699
Fsp : 0.968
MCE-18 : 0
NPscore : 0.256
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.598
H-HT : 0.021
DILI : 0.256
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.034
Skin Sensitization : 0.965
Carcinogencity : 0.017
Eye Corrosion : 0.958
Eye Irritation : 0.91
Respiratory Toxicity : 0.778
Bioconcentration Factor : 0.984
IGC50 : 6.649
LC50FM : 4.754
LC50DM : 6.241
NR-AR : 0.011
NR-AR-LBD: 0.002
NR-AhR : 0.024
NR-Aromatase : 0.064
NR-ER : 0.38
NR-ER-LBD : 0.105
NR-PPAR-gamma : 0.535
SR-ARE : 0.285
SR-ATAD5 : 0.002
SR-HSE : 0.2
SR-MMP : 0.007
SR-p53 : 0.003
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 : 4.675
t1/2 : 0.033
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