2,4-Dihydroxy-5-nitrobenzoic acid

Introduction

CAS No. :	13722-96-8	MDL No. :	MFCD08693128
Formula :	C7H5NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVHFWKCHUQZGSF-UHFFFAOYSA-N
M.W :	199.12	Pubchem ID :	16637915
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.27
TPSA :	123.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.45
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	-1.82
Consensus Log Po/w :	0.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.536 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (Ali) :	-4.3
Solubility :	0.00987 mg/ml ; 0.0000496 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.01
Solubility :	196.0 mg/ml ; 0.984 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine