Sodium (2S)-2-((S)-2-(((benzyloxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-(2-oxopyrrolidin-

Introduction

CAS No. :	1416992-39-6	MDL No. :	MFCD31382192
Formula :	C21H30N3NaO8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSPJDKCMFIPBAW-JPBGFCRCSA-M
M.W :	507.53	Pubchem ID :	71481119
Synonyms :		Chemical Name :	Sodium (2S)-2-((S)-2-(((benzyloxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	14
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	120.83
TPSA :	182.34 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 :	No
Log Kp (skin permeation) :	-8.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.68
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	-1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	1.16 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.0388 mg/ml ; 0.0000764 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0894 mg/ml ; 0.000176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.01

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:

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