1-Benzyl-3-hexylguanidine hydrochloride

Introduction

CAS No. :	1172854-54-4	MDL No. :	MFCD03931143
Formula :	C14H24ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UMIOAATZOCKZTH-UHFFFAOYSA-N
M.W :	269.81	Pubchem ID :	45053078
Synonyms :	NS-3-008 hydrochloride	Chemical Name :	1-Benzyl-3-hexylguanidine hydrochloride

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	81.22
TPSA :	47.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	3.53
Log Po/w (MLOGP) :	3.18
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0488 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (Ali) :	-4.8
Solubility :	0.00426 mg/ml ; 0.0000158 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.42
Solubility :	0.00103 mg/ml ; 0.00000383 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.13

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

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