6-Hydroxy-2-naphthimidamide methanesulfonate salt

Introduction

CAS No. :	82957-06-0	MDL No. :	MFCD00143493
Formula :	C12H14N2O4S	Boiling Point :	-
Linear Structure Formula :	C11H10N2O·CH4O3S	InChI Key :	NLLGCELWCUFUFD-UHFFFAOYSA-N
M.W :	282.32	Pubchem ID :	135742414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	74.69
TPSA :	132.85 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) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	2.13 mg/ml ; 0.00756 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.585 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.165 mg/ml ; 0.000585 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.66

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

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