Canonical Smiles : CCCCCCCCCCCCCCCC=O
Inchi Key : NIOYUNMRJMEDGI-UHFFFAOYSA-N
IUPAC : hexadecanal
Pubchem ID : 984
Smiles : CCCCCCCCCCCCCCCC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 240.25
Volume : 291.446
Density : 0.824
nHA : 1
nHD : 0
nRot : 14
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 14
Stereo Centers : 0
TPSA : 17.07
logS : -6.04
logP: 6.438
logD7.4 : 3.999
ABSORPTION
Caco-2 Permeability : -4.816
MDCK Permeability : 0.0000131331
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.981
F30% : 0.999
DISTRIBUTION
PPB : 0.928364
VD : 3.267
BBB Penetration : 0.883
Fu : 0.0197199
METABOLISM
CYP 1A2 inhibitor : 0.291
CYP 1A2 substrate : 0.199
CYP 2C19 inhibitor : 0.4
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.145
CYP 2C9 substrate : 0.935
CYP 2D6 inhibitor : 0.289
CYP 2D6 substrate : 0.104
CYP 3A4 inhibitor : 0.24
CYP 3A4 substrate : 0.047
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MEDICINAL CHEMISTRY
QED : 0.282
SAscore : 1.871
Fsp : 0.938
MCE-18 : 0
NPscore : 0.816
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.36
H-HT : 0.012
DILI : 0.131
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.031
Skin Sensitization : 0.976
Carcinogencity : 0.133
Eye Corrosion : 0.994
Eye Irritation : 0.946
Respiratory Toxicity : 0.965
Bioconcentration Factor : 2.439
IGC50 : 5.413
LC50FM : 5.907
LC50DM : 5.354
NR-AR : 0.031
NR-AR-LBD: 0.003
NR-AhR : 0.024
NR-Aromatase : 0.142
NR-ER : 0.602
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.557
SR-ARE : 0.124
SR-ATAD5 : 0.013
SR-HSE : 0.566
SR-MMP : 0.053
SR-p53 : 0.115
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.701
t1/2 : 0.151
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