Canonical Smiles : COC1=CC(=CC(=C1O)OC)C=O
Inchi Key : KCDXJAYRVLXPFO-UHFFFAOYSA-N
IUPAC : 4-hydroxy-3,5-dimethoxybenzaldehyde
Pubchem ID : 8655
Smiles : COC1=CC(=CC(=C1O)OC)C=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 182.06
Volume : 180.279
Density : 1.01
nHA : 4
nHD : 1
nRot : 3
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 0
TPSA : 55.76
logS : -2.003
logP: 0.864
logD7.4 : 1.053
ABSORPTION
Caco-2 Permeability : -4.664
MDCK Permeability : 0.0000138711
Pgp-inhibitor : 0.001
Pgp-substrate : 0.023
HIA : 0.033
F20% : 0.003
F30% : 0.011
DISTRIBUTION
PPB : 0.811039
VD : 0.646
BBB Penetration : 0.865
Fu : 0.161775
METABOLISM
CYP 1A2 inhibitor : 0.754
CYP 1A2 substrate : 0.911
CYP 2C19 inhibitor : 0.037
CYP 2C19 substrate : 0.631
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.64
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.486
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.251
|
|
MEDICINAL CHEMISTRY
QED : 0.714
SAscore : 1.925
Fsp : 0.222
MCE-18 : 7
NPscore : 0.714
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.023
DILI : 0.024
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.078
Skin Sensitization : 0.526
Carcinogencity : 0.029
Eye Corrosion : 0.977
Eye Irritation : 0.986
Respiratory Toxicity : 0.694
Bioconcentration Factor : 0.527
IGC50 : 2.918
LC50FM : 3.502
LC50DM : 4.395
NR-AR : 0.02
NR-AR-LBD: 0.054
NR-AhR : 0.091
NR-Aromatase : 0.426
NR-ER : 0.144
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.475
SR-ARE : 0.152
SR-ATAD5 : 0.398
SR-HSE : 0.056
SR-MMP : 0.151
SR-p53 : 0.777
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.824
t1/2 : 0.904
|