|
Details of : 3,5-Dihydroxybenzoic Acid
Canonical Smiles : C1=C(C=C(C=C1O)O)C(=O)O
Inchi Key : Uyemgafjozzifp-Uhfffaoysa-N
IUPAC : 3,5-Dihydroxybenzoic Acid
Pubchem ID : 7424
Smiles : O=C(O)c1cc(O)cc(O)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.03
Volume : 145.687
Density : 1.057
nHA : 4
nHD : 3
nRot : 1
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 77.76
logS : -0.95
logP: 0.998
logD7.4 : 0.7
ABSORPTION
Caco-2 Permeability : -5.532
MDCK Permeability : 0.00000964187
Pgp-inhibitor : 0.001
Pgp-substrate : 0.02
HIA : 0.011
F20% : 0.849
F30% : 0.987
DISTRIBUTION
PPB : 0.413331
VD : 0.546
BBB Penetration : 0.221
Fu : 0.588468
METABOLISM
CYP 1A2 inhibitor : 0.045
CYP 1A2 substrate : 0.09
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.041
CYP 2C9 inhibitor : 0.077
CYP 2C9 substrate : 0.177
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.128
CYP 3A4 inhibitor : 0.209
CYP 3A4 substrate : 0.034
|
|
MEDICINAL CHEMISTRY
QED : 0.559
SAscore : 1.978
Fsp : 0
MCE-18 : 7
NPscore : 0.798
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.455
DILI : 0.809
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.03
FDAMDD : 0.013
Skin Sensitization : 0.39
Carcinogencity : 0.015
Eye Corrosion : 0.511
Eye Irritation : 0.978
Respiratory Toxicity : 0.262
Bioconcentration Factor : 0.248
IGC50 : 2.128
LC50FM : 2.589
LC50DM : 3.063
NR-AR : 0.014
NR-AR-LBD: 0.017
NR-AhR : 0.193
NR-Aromatase : 0.004
NR-ER : 0.795
NR-ER-LBD : 0.474
NR-PPAR-gamma : 0.002
SR-ARE : 0.041
SR-ATAD5 : 0.009
SR-HSE : 0.114
SR-MMP : 0.157
SR-p53 : 0.017
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.136
t1/2 : 0.941
|
|