1-(3-Chlorophenyl)biguanide hydrochloride

Introduction

CAS No. :	2113-05-5	MDL No. :	MFCD00053019
Formula :	C8H11Cl2N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FOWAIJYHRWFTHR-UHFFFAOYSA-N
M.W :	248.11	Pubchem ID :	2730228
Synonyms :	1-(3-Chlorophenyl)biguanide hydrochloride;1-(3-Chlorophenyl)biguanide (hydrochloride);meta-CPBG;m-CPBG;meta-Chlorophenylbiguanide;m-Chlorophenylbiguanide hydrochloride	Chemical Name :	1-(3-Chlorophenyl)biguanide hydrochloride

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	5.0
Molar Refractivity :	65.22
TPSA :	97.78 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.288 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.019 mg/ml ; 0.0000766 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.278 mg/ml ; 0.00112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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

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