Methyl 4-(methylamino)-3-nitrobenzoate

Introduction

CAS No. :	36242-50-9	MDL No. :	MFCD09862450
Formula :	C9H10N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RUJMPEWZLDVEAV-UHFFFAOYSA-N
M.W :	210.19	Pubchem ID :	7650848
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.85
TPSA :	84.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.72
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.63 mg/ml ; 0.003 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0608 mg/ml ; 0.000289 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	1.05 mg/ml ; 0.00501 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine