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Details of : Salicylaldehyde
Canonical Smiles : C1=Cc=C(C(=C1)C=O)O
Inchi Key : Smquzdbalvyzac-Uhfffaoysa-N
IUPAC : 2-Hydroxybenzaldehyde
Pubchem ID : 6998
Smiles : O=Cc1ccccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 122.04
Volume : 128.107
Density : 0.953
nHA : 2
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 37.3
logS : -1.474
logP: 1.665
logD7.4 : 1.257
ABSORPTION
Caco-2 Permeability : -4.384
MDCK Permeability : 0.0000154379
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.014
F20% : 0.284
F30% : 0.524
DISTRIBUTION
PPB : 0.746433
VD : 0.896
BBB Penetration : 0.517
Fu : 0.229751
METABOLISM
CYP 1A2 inhibitor : 0.744
CYP 1A2 substrate : 0.123
CYP 2C19 inhibitor : 0.152
CYP 2C19 substrate : 0.151
CYP 2C9 inhibitor : 0.073
CYP 2C9 substrate : 0.788
CYP 2D6 inhibitor : 0.039
CYP 2D6 substrate : 0.507
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.22
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MEDICINAL CHEMISTRY
QED : 0.568
SAscore : 1.836
Fsp : 0
MCE-18 : 5
NPscore : 0.526
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.021
DILI : 0.039
AMES Toxicity : 0.271
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.038
Skin Sensitization : 0.706
Carcinogencity : 0.357
Eye Corrosion : 0.983
Eye Irritation : 0.995
Respiratory Toxicity : 0.965
Bioconcentration Factor : 0.581
IGC50 : 3.391
LC50FM : 4.414
LC50DM : 4.813
NR-AR : 0.017
NR-AR-LBD: 0.061
NR-AhR : 0.166
NR-Aromatase : 0.024
NR-ER : 0.196
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.584
SR-ARE : 0.204
SR-ATAD5 : 0.209
SR-HSE : 0.06
SR-MMP : 0.38
SR-p53 : 0.461
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 : 2
EXCRETION
CL : 8.141
t1/2 : 0.853
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