(S)-2,4-Diaminobutanoic acid dihydrochloride

Introduction

CAS No. :	1883-09-6	MDL No. :	MFCD00064561
Formula :	C4H12Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	(NH2)2(CH2)2CHC(O)OH·HCl	InChI Key :	CKAAWCHIBBNLOJ-QTNFYWBSSA-N
M.W :	191.06	Pubchem ID :	2724265
Synonyms :	(S)-L-2,4-Diaminobutyric acid dihydrochloride;(S)-L-DABA dihydrochloride	Chemical Name :	(S)-2,4-Diaminobutanoic acid dihydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.46
TPSA :	89.34 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) :	-9.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-3.04
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	-2.67
Log Po/w (SILICOS-IT) :	-1.43
Consensus Log Po/w :	-1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.09
Solubility :	2340.0 mg/ml ; 12.3 mol/l
Class :	Highly soluble
Log S (Ali) :	1.73
Solubility :	10200.0 mg/ml ; 53.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.66
Solubility :	869.0 mg/ml ; 4.55 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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