Biguanidehydrochloride

Introduction

CAS No. :	4761-93-7	MDL No. :	MFCD01740274
Formula :	C2H8ClN5	Boiling Point :	No data available
Linear Structure Formula :	H2NC(NH)NHC(NH)NH2·HCl	InChI Key :	FKPUYTAEIPNGRM-UHFFFAOYSA-N
M.W :	137.57	Pubchem ID :	12219220
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	5.0
Molar Refractivity :	34.09
TPSA :	111.77 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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.84
Log Po/w (WLOGP) :	-0.84
Log Po/w (MLOGP) :	-1.42
Log Po/w (SILICOS-IT) :	-1.69
Consensus Log Po/w :	-0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.03
Solubility :	128.0 mg/ml ; 0.93 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	12.9 mg/ml ; 0.094 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.68
Solubility :	654.0 mg/ml ; 4.75 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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