(R)-2,4-Diamino-4-oxobutanoic acid

Introduction

CAS No. :	2058-58-4	MDL No. :	MFCD00008036
Formula :	C4H8N2O3	Boiling Point :	-
Linear Structure Formula :	NH2CH(CO2H)CH2C(O)NH2	InChI Key :	-
M.W :	132.12	Pubchem ID :	-
Synonyms :	H-D-Asn-OH	Chemical Name :	(R)-2,4-Diamino-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	28.73
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) :	-9.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.32
Log Po/w (XLOGP3) :	-3.41
Log Po/w (WLOGP) :	-1.73
Log Po/w (MLOGP) :	-3.99
Log Po/w (SILICOS-IT) :	-1.73
Consensus Log Po/w :	-2.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.69
Solubility :	6430.0 mg/ml ; 48.7 mol/l
Class :	Highly soluble
Log S (Ali) :	1.75
Solubility :	7480.0 mg/ml ; 56.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.1
Solubility :	1650.0 mg/ml ; 12.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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