Benzimidamide

Introduction

CAS No. :	618-39-3	MDL No. :	MFCD00042826
Formula :	C7H8N2	Boiling Point :	-
Linear Structure Formula :	HNC(C6H5)NH2	InChI Key :	PXXJHWLDUBFPOL-UHFFFAOYSA-N
M.W :	120.15	Pubchem ID :	2332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.71
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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	4.55 mg/ml ; 0.0379 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	6.41 mg/ml ; 0.0533 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	0.995 mg/ml ; 0.00828 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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