(S)-2-Amino-3-guanidinopropanoic acid dihydrochloride

Introduction

CAS No. :	2216751-08-3	MDL No. :	N/A
Formula :	C4H12Cl2N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BGLRUXYCKZCLBT-JIZZDEOASA-N
M.W :	219.07	Pubchem ID :	133080708
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	5.0
Molar Refractivity :	48.85
TPSA :	125.22 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) :	-9.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.93
Log Po/w (WLOGP) :	-0.51
Log Po/w (MLOGP) :	-3.21
Log Po/w (SILICOS-IT) :	-2.23
Consensus Log Po/w :	-1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.91
Solubility :	1790.0 mg/ml ; 8.16 mol/l
Class :	Highly soluble
Log S (Ali) :	0.86
Solubility :	1590.0 mg/ml ; 7.24 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.89
Solubility :	1690.0 mg/ml ; 7.71 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

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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