Methyl 2-methyl-5-nitrobenzoate

Introduction

CAS No. :	77324-87-9	MDL No. :	MFCD00230865
Formula :	C9H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVGKPVDDCDQBRC-UHFFFAOYSA-N
M.W :	195.17	Pubchem ID :	4377758
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.51
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	1.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.759 mg/ml ; 0.00389 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.152 mg/ml ; 0.000776 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.11 mg/ml ; 0.00568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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