N-[1-(Hydroxymethyl)propyl]-4-methylbenzenesulfonamide

Introduction

CAS No. :	304460-78-4	MDL No. :	MFCD00458993
Formula :	C11H17NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJSHGNALHZTWHB-UHFFFAOYSA-N
M.W :	243.32	Pubchem ID :	3692570
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.89
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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.34 mg/ml ; 0.0055 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.475 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0888 mg/ml ; 0.000365 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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