5-Methoxy-4-((4-methoxybenzyl)oxy)-2-nitrobenzoic acid

Introduction

CAS No. :	1643979-88-7	MDL No. :	MFCD28144964
Formula :	C16H15NO7	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HIVYTFMZOHFGAN-UHFFFAOYSA-N
M.W :	333.29	Pubchem ID :	86346413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.19
TPSA :	110.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.105 mg/ml ; 0.000314 mol/l
Class :	Soluble
Log S (Ali) :	-4.66
Solubility :	0.0073 mg/ml ; 0.0000219 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0303 mg/ml ; 0.000091 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

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

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