(2S)-2-(Carbamoylamino)pentanedioic acid

Introduction

CAS No. :	1188-38-1	MDL No. :	MFCD00047874
Formula :	C6H10N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCQLHJZYVOQKHU-VKHMYHEASA-N
M.W :	190.15	Pubchem ID :	121396
Synonyms :		Chemical Name :	(2S)-2-(Carbamoylamino)pentanedioic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	40.6
TPSA :	129.72 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) :	-9.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.17
Log Po/w (XLOGP3) :	-2.39
Log Po/w (WLOGP) :	-1.03
Log Po/w (MLOGP) :	-1.07
Log Po/w (SILICOS-IT) :	-1.85
Consensus Log Po/w :	-1.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.88
Solubility :	1450.0 mg/ml ; 7.63 mol/l
Class :	Highly soluble
Log S (Ali) :	0.2
Solubility :	305.0 mg/ml ; 1.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.87
Solubility :	1410.0 mg/ml ; 7.41 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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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