|
Details of : Phenylacetaldehyde
Canonical Smiles : C1=CC=C(C=C1)CC=O
Inchi Key : DTUQWGWMVIHBKE-UHFFFAOYSA-N
IUPAC : 2-phenylacetaldehyde
Pubchem ID : 998
Smiles : O=CCc1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 120.06
Volume : 136.612
Density : 0.879
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 17.07
logS : -1.009
logP: 1.155
logD7.4 : 1.296
ABSORPTION
Caco-2 Permeability : -4.291
MDCK Permeability : 0.0000326774
Pgp-inhibitor : 0
Pgp-substrate : 0.007
HIA : 0.005
F20% : 0.056
F30% : 0.002
DISTRIBUTION
PPB : 0.369443
VD : 1.575
BBB Penetration : 0.933
Fu : 0.67032
METABOLISM
CYP 1A2 inhibitor : 0.699
CYP 1A2 substrate : 0.448
CYP 2C19 inhibitor : 0.225
CYP 2C19 substrate : 0.3
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.115
CYP 2D6 inhibitor : 0.157
CYP 2D6 substrate : 0.479
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.251
|
|
MEDICINAL CHEMISTRY
QED : 0.539
SAscore : 1.706
Fsp : 0.125
MCE-18 : 4
NPscore : 0.798
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 : 0.097
H-HT : 0.059
DILI : 0.313
AMES Toxicity : 0.395
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.03
Skin Sensitization : 0.957
Carcinogencity : 0.319
Eye Corrosion : 0.973
Eye Irritation : 0.992
Respiratory Toxicity : 0.952
Bioconcentration Factor : 0.704
IGC50 : 3.243
LC50FM : 3.879
LC50DM : 4.091
NR-AR : 0.019
NR-AR-LBD: 0.026
NR-AhR : 0.056
NR-Aromatase : 0.013
NR-ER : 0.582
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.037
SR-ARE : 0.029
SR-ATAD5 : 0.04
SR-HSE : 0.009
SR-MMP : 0.017
SR-p53 : 0.269
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 : 9.592
t1/2 : 0.784
|
|