Methyl 5-methoxy-4-((4-methoxybenzyl)oxy)-2-nitrobenzoate

Introduction

CAS No. :	1646152-47-7	MDL No. :	MFCD28369483
Formula :	C17H17NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LVUGDOXIXJYTGZ-UHFFFAOYSA-N
M.W :	347.32	Pubchem ID :	86583050
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.51
TPSA :	99.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0667 mg/ml ; 0.000192 mol/l
Class :	Soluble
Log S (Ali) :	-4.77
Solubility :	0.00589 mg/ml ; 0.000017 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00641 mg/ml ; 0.0000185 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

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

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