(2S,4S)-4-Nitrobenzyl 2-(dimethylcarbamoyl)-4-mercaptopyrrolidine-1-carboxylate

Introduction

CAS No. :	96034-64-9	MDL No. :	MFCD08063348
Formula :	C15H19N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGLBNJWGUYQZHD-STQMWFEESA-N
M.W :	353.39	Pubchem ID :	10871907
Synonyms :		Chemical Name :	(2S,4S)-4-Nitrobenzyl 2-(dimethylcarbamoyl)-4-mercaptopyrrolidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.08
TPSA :	134.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	-1.07
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.707 mg/ml ; 0.002 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0414 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	3.67 mg/ml ; 0.0104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.64

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:

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