4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid

Introduction

CAS No. :	60547-92-4	MDL No. :	MFCD04114356
Formula :	C15H13NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTHHRADLOLKTLD-UHFFFAOYSA-N
M.W :	303.27	Pubchem ID :	10859633
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.69
TPSA :	101.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.111 mg/ml ; 0.000367 mol/l
Class :	Soluble
Log S (Ali) :	-4.5
Solubility :	0.00967 mg/ml ; 0.0000319 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0357 mg/ml ; 0.000118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.71

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

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