1,3-Diaminoguanidine hydrochloride

Introduction

CAS No. :	36062-19-8	MDL No. :	MFCD00012948
Formula :	CH8ClN5	Boiling Point :	-
Linear Structure Formula :	HNC(NHNH2)2·HCl	InChI Key :	-
M.W :	125.56	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	5.0
Molar Refractivity :	28.49
TPSA :	99.95 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.68
Log Po/w (WLOGP) :	-1.35
Log Po/w (MLOGP) :	-1.02
Log Po/w (SILICOS-IT) :	-1.24
Consensus Log Po/w :	-0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.06
Solubility :	110.0 mg/ml ; 0.875 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	14.3 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.74
Solubility :	692.0 mg/ml ; 5.51 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P302+P352-P304+P340-P305+P351+P338-P332+P313-P337+P313-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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