Methyl 3-amino-2-(aminomethyl)propanoate dihydrochloride

Introduction

CAS No. :	440644-06-4	MDL No. :	MFCD21099537
Formula :	C5H14Cl2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HMNGKCBLTQUNTN-UHFFFAOYSA-N
M.W :	205.08	Pubchem ID :	71720940
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.78
TPSA :	78.34 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) :	-7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.19
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	-0.94
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	38.4 mg/ml ; 0.187 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	20.5 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.06
Solubility :	178.0 mg/ml ; 0.867 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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