Canonical Smiles : CCCCCCCCCC=O
Inchi Key : KSMVZQYAVGTKIV-UHFFFAOYSA-N
IUPAC : decanal
Pubchem ID : 8175
Smiles : CCCCCCCCCC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 156.15
Volume : 187.67
Density : 0.832
nHA : 1
nHD : 0
nRot : 8
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 8
Stereo Centers : 0
TPSA : 17.07
logS : -3.047
logP: 3.594
logD7.4 : 3.021
ABSORPTION
Caco-2 Permeability : -4.551
MDCK Permeability : 0.0000186063
Pgp-inhibitor : 0.045
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.993
F30% : 0.994
DISTRIBUTION
PPB : 0.559544
VD : 2.03
BBB Penetration : 0.993
Fu : 0.276003
METABOLISM
CYP 1A2 inhibitor : 0.82
CYP 1A2 substrate : 0.498
CYP 2C19 inhibitor : 0.338
CYP 2C19 substrate : 0.249
CYP 2C9 inhibitor : 0.227
CYP 2C9 substrate : 0.867
CYP 2D6 inhibitor : 0.064
CYP 2D6 substrate : 0.226
CYP 3A4 inhibitor : 0.085
CYP 3A4 substrate : 0.092
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MEDICINAL CHEMISTRY
QED : 0.389
SAscore : 1.901
Fsp : 0.9
MCE-18 : 0
NPscore : 1.261
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.206
H-HT : 0.02
DILI : 0.05
AMES Toxicity : 0.11
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.026
Skin Sensitization : 0.966
Carcinogencity : 0.401
Eye Corrosion : 0.993
Eye Irritation : 0.98
Respiratory Toxicity : 0.963
Bioconcentration Factor : 1.463
IGC50 : 4.497
LC50FM : 4.89
LC50DM : 4.591
NR-AR : 0.013
NR-AR-LBD: 0.003
NR-AhR : 0.02
NR-Aromatase : 0.047
NR-ER : 0.662
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.26
SR-ARE : 0.042
SR-ATAD5 : 0.012
SR-HSE : 0.419
SR-MMP : 0.02
SR-p53 : 0.401
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 : 5.049
t1/2 : 0.456
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