2-((2-Nitrobenzyl)amino)acetic acid

Introduction

CAS No. :	42749-52-0	MDL No. :	MFCD11138974
Formula :	C9H10N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PRJCIUDMDQNJCJ-UHFFFAOYSA-N
M.W :	210.19	Pubchem ID :	13236063
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.42
TPSA :	95.15 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) :	-8.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	-1.19
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	-2.14
Log Po/w (SILICOS-IT) :	-1.0
Consensus Log Po/w :	-0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	91.9 mg/ml ; 0.437 mol/l
Class :	Very soluble
Log S (Ali) :	-0.31
Solubility :	102.0 mg/ml ; 0.485 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	2.01 mg/ml ; 0.00955 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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