Methyl 4-acetyl-3-nitrobenzoate

Introduction

CAS No. :	51885-81-5	MDL No. :	MFCD30189414
Formula :	C10H9NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWLGQQWVBIMMEG-UHFFFAOYSA-N
M.W :	223.18	Pubchem ID :	19047729
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.74
TPSA :	89.19 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.99 mg/ml ; 0.00891 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.385 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.41 mg/ml ; 0.00634 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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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