Canonical Smiles : COC1=C(C=CC(=C1)C=O)O
Inchi Key : MWOOGOJBHIARFG-UHFFFAOYSA-N
IUPAC : 4-hydroxy-3-methoxybenzaldehyde
Pubchem ID : 1183
Smiles : COC1=C(C=CC(=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 : -1.516
logP: 1.096
logD7.4 : 1.094
ABSORPTION
Caco-2 Permeability : -4.484
MDCK Permeability : 0.0000136968
Pgp-inhibitor : 0
Pgp-substrate : 0.082
HIA : 0.012
F20% : 0.003
F30% : 0.216
DISTRIBUTION
PPB : 0.790003
VD : 0.805
BBB Penetration : 0.745
Fu : 0.181897
METABOLISM
CYP 1A2 inhibitor : 0.84
CYP 1A2 substrate : 0.731
CYP 2C19 inhibitor : 0.081
CYP 2C19 substrate : 0.217
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.775
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.553
CYP 3A4 inhibitor : 0.045
CYP 3A4 substrate : 0.231
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MEDICINAL CHEMISTRY
QED : 0.648
SAscore : 1.822
Fsp : 0.125
MCE-18 : 6
NPscore : 0.854
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 : 0.035
H-HT : 0.019
DILI : 0.033
AMES Toxicity : 0.067
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.097
Skin Sensitization : 0.26
Carcinogencity : 0.119
Eye Corrosion : 0.976
Eye Irritation : 0.993
Respiratory Toxicity : 0.964
Bioconcentration Factor : 0.529
IGC50 : 3.177
LC50FM : 3.863
LC50DM : 4.51
NR-AR : 0.026
NR-AR-LBD: 0.029
NR-AhR : 0.095
NR-Aromatase : 0.019
NR-ER : 0.159
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.012
SR-ARE : 0.085
SR-ATAD5 : 0.134
SR-HSE : 0.012
SR-MMP : 0.09
SR-p53 : 0.195
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 : 9.655
t1/2 : 0.885
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