[1,1'-Biphenyl]-4-carboximidamide hydrochloride

Introduction

CAS No. :	111082-23-6	MDL No. :	MFCD04114455
Formula :	C13H13ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WIYQWPDKLHFVLY-UHFFFAOYSA-N
M.W :	232.71	Pubchem ID :	14436799
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.11
TPSA :	49.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.014 mg/ml ; 0.0000603 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.00425 mg/ml ; 0.0000182 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00519 mg/ml ; 0.0000223 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.59

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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