Phenylbiguanide

Introduction

CAS No. :	102-02-3	MDL No. :	MFCD00179077
Formula :	C8H11N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUQCMXFWIMOWRP-UHFFFAOYSA-N
M.W :	177.21	Pubchem ID :	4780
Synonyms :	N-Phenylbiguanide;PBG;1-Phenylbiguanide

Physicochemical Properties

Num. heavy atoms :	13
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 :	53.25
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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	-0.44
Consensus Log Po/w :	0.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	10.9 mg/ml ; 0.0614 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	2.1 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	0.837 mg/ml ; 0.00472 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

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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