N-(Allyloxy)-2-nitrobenzenesulfonamide

Introduction

CAS No. :	359442-67-4	MDL No. :	MFCD01413818
Formula :	C9H10N2O5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LCFNIMWVJDLNSM-UHFFFAOYSA-N
M.W :	258.25	Pubchem ID :	15497911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.38
TPSA :	109.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	-1.5
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.6 mg/ml ; 0.00621 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.119 mg/ml ; 0.000461 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	1.15 mg/ml ; 0.00447 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

Signal Word:	Danger	Class:	4.1,6.1
Precautionary Statements:	P240-P210-P241-P280-P370+P378-P501-P261-P270-P271-P264-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	2926
Hazard Statements:	H228-H301+H311+H331-H315-H319	Packing Group:	Ⅱ
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