Canonical Smiles : COC1=C(C=C(C=C1)C=O)O
Inchi Key : JVTZFYYHCGSXJV-UHFFFAOYSA-N
IUPAC : 3-hydroxy-4-methoxybenzaldehyde
Pubchem ID : 12127
Smiles : COC1=C(C=C(C=C1)C=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.05
Volume : 154.193
Density : 0.986
nHA : 3
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 46.53
logS : -1.602
logP: 1.098
logD7.4 : 1.145
ABSORPTION
Caco-2 Permeability : -4.488
MDCK Permeability : 0.0000141298
Pgp-inhibitor : 0
Pgp-substrate : 0.1
HIA : 0.012
F20% : 0.003
F30% : 0.201
DISTRIBUTION
PPB : 0.779361
VD : 0.791
BBB Penetration : 0.693
Fu : 0.17497
METABOLISM
CYP 1A2 inhibitor : 0.881
CYP 1A2 substrate : 0.77
CYP 2C19 inhibitor : 0.089
CYP 2C19 substrate : 0.172
CYP 2C9 inhibitor : 0.035
CYP 2C9 substrate : 0.785
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.55
CYP 3A4 inhibitor : 0.087
CYP 3A4 substrate : 0.23
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MEDICINAL CHEMISTRY
QED : 0.648
SAscore : 1.873
Fsp : 0.125
MCE-18 : 6
NPscore : 0.832
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 : 0.04
H-HT : 0.019
DILI : 0.033
AMES Toxicity : 0.072
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.096
Skin Sensitization : 0.288
Carcinogencity : 0.059
Eye Corrosion : 0.964
Eye Irritation : 0.991
Respiratory Toxicity : 0.961
Bioconcentration Factor : 0.523
IGC50 : 3.071
LC50FM : 3.79
LC50DM : 4.424
NR-AR : 0.026
NR-AR-LBD: 0.035
NR-AhR : 0.111
NR-Aromatase : 0.014
NR-ER : 0.154
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.005
SR-ARE : 0.064
SR-ATAD5 : 0.056
SR-HSE : 0.012
SR-MMP : 0.082
SR-p53 : 0.088
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 : 9.783
t1/2 : 0.865
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