1-Benzylguanidine hemisulfate

Introduction

CAS No. :	2551-73-7	MDL No. :	MFCD01746693
Formula :	C16H24N6O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SQYPEJLKAOZVHW-UHFFFAOYSA-N
M.W :	396.46	Pubchem ID :	44123848
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	8.0
Molar Refractivity :	104.85
TPSA :	206.78 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.63

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	3.5 mg/ml ; 0.00882 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0989 mg/ml ; 0.000249 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	1.07 mg/ml ; 0.0027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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