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Details of : Benzaldehyde
Canonical Smiles : C1=CC=C(C=C1)C=O
Inchi Key : HUMNYLRZRPPJDN-UHFFFAOYSA-N
IUPAC : benzaldehyde
Pubchem ID : 240
Smiles : C1=CC=C(C=C1)C=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 106.04
Volume : 119.316
Density : 0.889
nHA : 1
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 17.07
logS : -1.574
logP: 1.495
logD7.4 : 1.363
ABSORPTION
Caco-2 Permeability : -4.306
MDCK Permeability : 0.0000216288
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.014
F20% : 0.091
F30% : 0.016
DISTRIBUTION
PPB : 0.7502
VD : 1.332
BBB Penetration : 0.974
Fu : 0.204161
METABOLISM
CYP 1A2 inhibitor : 0.918
CYP 1A2 substrate : 0.131
CYP 2C19 inhibitor : 0.186
CYP 2C19 substrate : 0.405
CYP 2C9 inhibitor : 0.057
CYP 2C9 substrate : 0.33
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.319
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.219
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MEDICINAL CHEMISTRY
QED : 0.496
SAscore : 1.439
Fsp : 0
MCE-18 : 4
NPscore : 0.106
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 : 0.052
H-HT : 0.024
DILI : 0.038
AMES Toxicity : 0.049
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.02
Skin Sensitization : 0.423
Carcinogencity : 0.058
Eye Corrosion : 0.989
Eye Irritation : 0.997
Respiratory Toxicity : 0.98
Bioconcentration Factor : 0.568
IGC50 : 3.051
LC50FM : 4.009
LC50DM : 4.024
NR-AR : 0.014
NR-AR-LBD: 0.009
NR-AhR : 0.012
NR-Aromatase : 0.006
NR-ER : 0.482
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.003
SR-ARE : 0.025
SR-ATAD5 : 0.013
SR-HSE : 0.01
SR-MMP : 0.01
SR-p53 : 0.007
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 : 5.971
t1/2 : 0.777
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