N-tert-Butyl-2-benzothiazolesulfenamide

Introduction

CAS No. :	95-31-8	MDL No. :	MFCD00022873
Formula :	C11H14N2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUJLOAKJZQBENM-UHFFFAOYSA-N
M.W :	238.37	Pubchem ID :	7230
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.6
TPSA :	78.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	4.67
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.00743 mg/ml ; 0.0000312 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.04
Solubility :	0.000215 mg/ml ; 0.000000902 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0107 mg/ml ; 0.0000448 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H317-H413	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine