(S)-2-Methyl-1-((4-nitrophenyl)sulfonyl)aziridine

Introduction

CAS No. :	374783-78-5	MDL No. :	MFCD07782028
Formula :	C9H10N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPKIIZQGCWXJFM-BYDSUWOYSA-N
M.W :	242.25	Pubchem ID :	11356915
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.67
TPSA :	91.35 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	-1.51
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.83 mg/ml ; 0.00757 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.579 mg/ml ; 0.00239 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	4.27 mg/ml ; 0.0176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	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