(2S,4S)-4-Nitrobenzyl 4-(acetylthio)-2-(((tert-butoxycarbonyl)(sulfamoyl)amino)methyl)pyrrolidine-1-

Introduction

CAS No. :	491878-06-9	MDL No. :	MFCD14635210
Formula :	C20H28N4O9S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JECWBBGYVBPHIH-IRXDYDNUSA-N
M.W :	532.59	Pubchem ID :	44593771
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	13
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	133.16
TPSA :	215.81 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	-2.22
Consensus Log Po/w :	1.05

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.126 mg/ml ; 0.000236 mol/l
Class :	Soluble
Log S (Ali) :	-6.09
Solubility :	0.000437 mg/ml ; 0.00000082 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	2.71 mg/ml ; 0.00509 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.86

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:

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