56935-74-1 N-Hydroxy-4-methanesulfonylbenzene-1-carboximidamide

Introduction

CAS No. :	56935-74-1	MDL No. :	MFCD20486442
Formula :	C8H10N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	214.24	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	51.62
TPSA :	98.63 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) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.53
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	10.4 mg/ml ; 0.0487 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	4.64 mg/ml ; 0.0217 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.11 mg/ml ; 0.00516 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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

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