Methyl 5-benzyloxy-4-methoxy-2-nitrobenzoate

Introduction

CAS No. :	164161-49-3	MDL No. :	MFCD17168894
Formula :	C16H15NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SHQBNKDRVJNGDX-UHFFFAOYSA-N
M.W :	317.29	Pubchem ID :	22667156
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.01
TPSA :	90.58 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0716 mg/ml ; 0.000226 mol/l
Class :	Soluble
Log S (Ali) :	-4.61
Solubility :	0.00782 mg/ml ; 0.0000247 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00752 mg/ml ; 0.0000237 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.92

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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