4-nitrophenyl 2-(pyridin-2-yldisulfanyl)ethyl carbonate

Introduction

CAS No. :	874302-76-8	MDL No. :	MFCD28556879
Formula :	C14H12N2O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHDROZPIXZYTMZ-UHFFFAOYSA-N
M.W :	352.39	Pubchem ID :	11638899
Synonyms :		Chemical Name :	4-nitrophenyl 2-(pyridin-2-yldisulfanyl)ethyl carbonate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.67
TPSA :	144.84 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0382 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (Ali) :	-6.13
Solubility :	0.00026 mg/ml ; 0.000000739 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0161 mg/ml ; 0.0000456 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.01

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