Methyl 4-hydroxy-3-nitrobenzoate

Introduction

CAS No. :	99-42-3	MDL No. :	MFCD00014695
Formula :	C8H7NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GNCWCTBHZCBXGL-UHFFFAOYSA-N
M.W :	197.14	Pubchem ID :	66835
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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	-0.9
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.549 mg/ml ; 0.00279 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0348 mg/ml ; 0.000177 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 :	1.89

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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