N-(2-(((2-((Dimethylamino)methyl)thiazol-4-yl)methyl)thio)ethyl)-N-methyl-2-nitroethene-1,1-diamine

Introduction

CAS No. :	76963-41-2	MDL No. :	MFCD00865660
Formula :	C12H21N5O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGXXNSQHWDMGGP-IZZDOVSWSA-N
M.W :	331.46	Pubchem ID :	3033637
Synonyms :	LY139037	Chemical Name :	N-(2-(((2-((Dimethylamino)methyl)thiazol-4-yl)methyl)thio)ethyl)-N-methyl-2-nitroethene-1,1-diamine

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.58
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	89.42
TPSA :	139.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	1.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	1.28 mg/ml ; 0.00386 mol/l
Class :	Soluble
Log S (Ali) :	-4.13
Solubility :	0.0245 mg/ml ; 0.0000738 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.283 mg/ml ; 0.000855 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.68

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