(S)-2,5-Dioxopyrrolidin-1-yl 2,6-bis((tert-butoxycarbonyl)amino)hexanoate

Introduction

CAS No. :	30189-36-7	MDL No. :	MFCD00057898
Formula :	C20H33N3O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IQVLXQGNLCPZCL-ZDUSSCGKSA-N
M.W :	443.49	Pubchem ID :	13875534
Synonyms :		Chemical Name :	(S)-2,5-Dioxopyrrolidin-1-yl 2,6-bis((tert-butoxycarbonyl)amino)hexanoate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	15
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	113.66
TPSA :	140.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.47
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.91

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.855 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.0205 mg/ml ; 0.0000462 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.252 mg/ml ; 0.000569 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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