N-Hydroxy-2,4,6-trimethylbenzenesulfonamide

Introduction

CAS No. :	58042-39-0	MDL No. :	MFCD16309113
Formula :	C9H13NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRPKGUUYTHFUPN-UHFFFAOYSA-N
M.W :	215.27	Pubchem ID :	11009332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.16
TPSA :	74.78 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.08 mg/ml ; 0.00503 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.463 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.232 mg/ml ; 0.00108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P261-P210-P264-P280-P370+P378-P302+P352+P312	UN#:	1325
Hazard Statements:	H302+H312+H332-H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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