(S)-4,5-Diamino-5-oxopentanoic acid

Introduction

CAS No. :	636-65-7	MDL No. :	MFCD00135661
Formula :	C5H10N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AEFLONBTGZFSGQ-VKHMYHEASA-N
M.W :	146.14	Pubchem ID :	445883
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	33.54
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) :	-10.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.06
Log Po/w (XLOGP3) :	-4.34
Log Po/w (WLOGP) :	-1.34
Log Po/w (MLOGP) :	-1.37
Log Po/w (SILICOS-IT) :	-1.42
Consensus Log Po/w :	-1.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.25
Solubility :	26100.0 mg/ml ; 179.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.72
Solubility :	76300.0 mg/ml ; 522.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.68
Solubility :	698.0 mg/ml ; 4.78 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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