N-(Azepan-1-ylcarbamoyl)-4-methylbenzenesulfonamide

Introduction

CAS No. :	1156-19-0	MDL No. :	MFCD00083504
Formula :	C14H21N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUDSBRTVNLOZBN-UHFFFAOYSA-N
M.W :	311.40	Pubchem ID :	5503
Synonyms :	U-17835;NSC 70762;Tolazamide, Tolinase, Norglycin, Tolanase, Tolazolamide	Chemical Name :	N-(Azepan-1-ylcarbamoyl)-4-methylbenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.23
TPSA :	86.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.14 mg/ml ; 0.00045 mol/l
Class :	Soluble
Log S (Ali) :	-4.17
Solubility :	0.0212 mg/ml ; 0.000068 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0555 mg/ml ; 0.000178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

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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