1-[4-(Trifluoromethoxy)phenyl]biguanide hydrochloride

Introduction

CAS No. :	42823-09-6	MDL No. :	MFCD01569536
Formula :	C9H11ClF3N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VAWGZGSCMHDUCU-UHFFFAOYSA-N
M.W :	297.66	Pubchem ID :	16217227
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	66.89
TPSA :	107.01 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.418 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0306 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.328 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.39

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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