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Details of : Acetaldehyde
Canonical Smiles : CC=O
Inchi Key : IKHGUXGNUITLKF-UHFFFAOYSA-N
IUPAC : acetaldehyde
Pubchem ID : 177
Smiles : CC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 44.03
Volume : 49.302
Density : 0.893
nHA : 1
nHD : 0
nRot : 0
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 0
Stereo Centers : 0
TPSA : 17.07
logS : 1.064
logP: -0.466
logD7.4 : -0.235
ABSORPTION
Caco-2 Permeability : -4.25
MDCK Permeability : 0.0000309667
Pgp-inhibitor : 0
Pgp-substrate : 0.034
HIA : 0.006
F20% : 0.002
F30% : 0.004
DISTRIBUTION
PPB : 0.313671
VD : 1.149
BBB Penetration : 0.951
Fu : 0.771592
METABOLISM
CYP 1A2 inhibitor : 0.173
CYP 1A2 substrate : 0.687
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.768
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.322
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.412
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.227
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MEDICINAL CHEMISTRY
QED : 0.355
SAscore : 3.041
Fsp : 0.5
MCE-18 : 0
NPscore : 0.957
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.043
H-HT : 0.045
DILI : 0.036
AMES Toxicity : 0.066
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.091
Skin Sensitization : 0.939
Carcinogencity : 0.052
Eye Corrosion : 0.993
Eye Irritation : 0.994
Respiratory Toxicity : 0.091
Bioconcentration Factor : 0.567
IGC50 : 2.22
LC50FM : 3.159
LC50DM : 2.716
NR-AR : 0.008
NR-AR-LBD: 0.249
NR-AhR : 0.107
NR-Aromatase : 0.882
NR-ER : 0.131
NR-ER-LBD : 0.034
NR-PPAR-gamma : 0.32
SR-ARE : 0.384
SR-ATAD5 : 0.035
SR-HSE : 0.378
SR-MMP : 0.745
SR-p53 : 0.704
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 : 7.937
t1/2 : 0.757
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