Boc-L-Pyroglutaminol

Introduction

CAS No. :	81658-25-5	MDL No. :	MFCD11111894
Formula :	C10H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYYVBJAPYGKIEN-ZETCQYMHSA-N
M.W :	215.25	Pubchem ID :	11053046
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.95
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	16.2 mg/ml ; 0.075 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	10.6 mg/ml ; 0.0492 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	40.9 mg/ml ; 0.19 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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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