1,1-Dimethylbiguanide Hydrochloride

Introduction

CAS No. :	1115-70-4	MDL No. :	MFCD00012582
Formula :	C4H12ClN5	Boiling Point :	-
Linear Structure Formula :	(H3C)2NC(NH)NHC(NH)NH2·HCl	InChI Key :	-
M.W :	165.62	Pubchem ID :	-
Synonyms :	1,1-Dimethylbiguanide hydrochloride;Metformin (hydrochloride);Metformin HCl	Chemical Name :	1,1-Dimethylbiguanide Hydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	4.0
Molar Refractivity :	43.89
TPSA :	88.99 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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	-0.23
Log Po/w (MLOGP) :	-0.55
Log Po/w (SILICOS-IT) :	-1.85
Consensus Log Po/w :	-0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	51.8 mg/ml ; 0.313 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	11.7 mg/ml ; 0.0708 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.17
Solubility :	244.0 mg/ml ; 1.47 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

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

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