Methyl 3-(acetoxymethyl)-4-nitrobenzoate

Introduction

CAS No. :	201933-03-1	MDL No. :	MFCD30489201
Formula :	C11H11NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTOYHEZLUYOUOE-UHFFFAOYSA-N
M.W :	253.21	Pubchem ID :	18371998
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.41
TPSA :	98.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	2.14 mg/ml ; 0.00845 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.28 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	1.16 mg/ml ; 0.00457 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

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

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