2-(tert-Butyl)-6-chloro-N-methoxy-N-methylbenzo[d]oxazole-7-sulfonamide

Introduction

CAS No. :	1206896-20-9	MDL No. :	MFCD27923096
Formula :	C13H17ClN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALPWDUCGTAPWMC-UHFFFAOYSA-N
M.W :	332.80	Pubchem ID :	71721510
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.17
TPSA :	81.02 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0311 mg/ml ; 0.0000935 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.67
Solubility :	0.00717 mg/ml ; 0.0000215 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.0108 mg/ml ; 0.0000324 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.38

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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