(S)-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid

Introduction

CAS No. :	2922-83-0	MDL No. :	MFCD00069912
Formula :	C10H12N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGPSJZOEDVAXAB-QMMMGPOBSA-N
M.W :	208.21	Pubchem ID :	161166
Synonyms :	3-anthraniloyl-Alanine;(S)-Kynurenine;CCRIS 4425;Kynurenine, L-;Kynurenine;L-KYN	Chemical Name :	(S)-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	55.13
TPSA :	106.41 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) :	-9.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	-2.18
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	-2.31
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	-0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.21
Solubility :	338.0 mg/ml ; 1.62 mol/l
Class :	Highly soluble
Log S (Ali) :	0.48
Solubility :	624.0 mg/ml ; 2.99 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	7.19 mg/ml ; 0.0345 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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