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Details of : 4-Methoxybenzaldehyde
Canonical Smiles : COC1=CC=C(C=C1)C=O
Inchi Key : ZRSNZINYAWTAHE-UHFFFAOYSA-N
IUPAC : 4-methoxybenzaldehyde
Pubchem ID : 31244
Smiles : COc1ccc(C=O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.05
Volume : 145.402
Density : 0.936
nHA : 2
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 26.3
logS : -2
logP: 1.623
logD7.4 : 1.372
ABSORPTION
Caco-2 Permeability : -4.387
MDCK Permeability : 0.000014768
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.009
F20% : 0.002
F30% : 0.098
DISTRIBUTION
PPB : 0.796078
VD : 1.034
BBB Penetration : 0.988
Fu : 0.137117
METABOLISM
CYP 1A2 inhibitor : 0.955
CYP 1A2 substrate : 0.789
CYP 2C19 inhibitor : 0.472
CYP 2C19 substrate : 0.612
CYP 2C9 inhibitor : 0.055
CYP 2C9 substrate : 0.851
CYP 2D6 inhibitor : 0.031
CYP 2D6 substrate : 0.842
CYP 3A4 inhibitor : 0.04
CYP 3A4 substrate : 0.341
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MEDICINAL CHEMISTRY
QED : 0.576
SAscore : 1.489
Fsp : 0.125
MCE-18 : 5
NPscore : 0.082
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.119
H-HT : 0.026
DILI : 0.061
AMES Toxicity : 0.075
Rat Oral Acute Toxicity : 0.03
FDAMDD : 0.031
Skin Sensitization : 0.513
Carcinogencity : 0.544
Eye Corrosion : 0.971
Eye Irritation : 0.995
Respiratory Toxicity : 0.937
Bioconcentration Factor : 0.492
IGC50 : 3.19
LC50FM : 3.888
LC50DM : 4.509
NR-AR : 0.023
NR-AR-LBD: 0.008
NR-AhR : 0.008
NR-Aromatase : 0.007
NR-ER : 0.505
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.002
SR-ARE : 0.032
SR-ATAD5 : 0.038
SR-HSE : 0.005
SR-MMP : 0.014
SR-p53 : 0.013
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 : 7.639
t1/2 : 0.67
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