Plant List having: Phydroxybenzoic Acid

Sl. No. Plant Name
1 Drymaria diandra


Details of : Phydroxybenzoic Acid

Canonical Smiles : C1=Cc(=Cc=C1C(=O)[O-])O.[Na+]

Inchi Key : Zlvsyodptjzfmk-Uhfffaoysa-M

IUPAC : Sodium;4-Hydroxybenzoate

Pubchem ID : 16219477

Smiles : O=C([O-])c1ccc(O)cc1

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PHYSICOCHEMICAL PROPERTIES

Molecular Weight : 137.02
Volume : 135.579
Density : 1.011
nHA : 3
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 3
fChar : -1
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 60.36
logS : 0.438
logP: -0.606
logD7.4 : -1.425
ABSORPTION

Caco-2 Permeability : -4.517
MDCK Permeability : 0.0000270274
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.006
F20% : 0.004
F30% : 0.014
DISTRIBUTION

PPB : 0.662211
VD : 0.294
BBB Penetration : 0.513
Fu : 0.218754
METABOLISM

CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.064
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.535
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.11
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.103
MEDICINAL CHEMISTRY

QED : 0.58
SAscore : 2.455
Fsp : 0
MCE-18 : 6
NPscore : 0.179
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY

hERG Blockers : 0.041
H-HT : 0.837
DILI : 0.191
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.667
FDAMDD : 0.009
Skin Sensitization : 0.308
Carcinogencity : 0.268
Eye Corrosion : 0.288
Eye Irritation : 0.992
Respiratory Toxicity : 0.171
Bioconcentration Factor : 0.487
IGC50 : 2.862
LC50FM : 3.126
LC50DM : 3.888
NR-AR : 0.01
NR-AR-LBD: 0.019
NR-AhR : 0.343
NR-Aromatase : 0.004
NR-ER : 0.191
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.003
SR-ARE : 0.012
SR-ATAD5 : 0.017
SR-HSE : 0.136
SR-MMP : 0.038
SR-p53 : 0.012
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION

CL : 5.5
t1/2 : 0.881