(S)-2,5-Diaminopentanoic acid acetic acid salt

Introduction

CAS No. :	60259-81-6	MDL No. :	MFCD00077444
Formula :	C7H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHEDTXJYYFZENX-WCCKRBBISA-N
M.W :	192.21	Pubchem ID :	6453938
Synonyms :		Chemical Name :	(S)-2,5-Diaminopentanoic acid acetic acid salt

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	46.84
TPSA :	126.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-12.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	-6.9
Log Po/w (WLOGP) :	-0.77
Log Po/w (MLOGP) :	-3.26
Log Po/w (SILICOS-IT) :	-1.09
Consensus Log Po/w :	-2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	3.58
Solubility :	730000.0 mg/ml ; 3800.0 mol/l
Class :	Highly soluble
Log S (Ali) :	4.95
Solubility :	17100000.0 mg/ml ; 89000.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.24
Solubility :	331.0 mg/ml ; 1.72 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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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