Methyl 2,4-dihydroxy-5-nitrobenzoate

Introduction

CAS No. :	271261-71-3	MDL No. :	MFCD10699564
Formula :	C8H7NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTNOQYZDKMGQGE-UHFFFAOYSA-N
M.W :	213.14	Pubchem ID :	11715465
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.59
TPSA :	112.58 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	-1.34
Consensus Log Po/w :	0.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.644 mg/ml ; 0.00302 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0218 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	41.4 mg/ml ; 0.194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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