Methyl 2-hydroxy-6-nitrobenzoate

Introduction

CAS No. :	1261504-50-0	MDL No. :	MFCD00017565
Formula :	C8H7NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGRACNKLIBCDHG-UHFFFAOYSA-N
M.W :	197.14	Pubchem ID :	73553768
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.57
TPSA :	92.35 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	-0.9
Consensus Log Po/w :	0.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.982 mg/ml ; 0.00498 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.0906 mg/ml ; 0.00046 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	10.3 mg/ml ; 0.052 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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