Boc-Glu(OBzl)-OH

Introduction

CAS No. :	13574-13-5	MDL No. :	MFCD00065569
Formula :	C17H23NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJDUMMXHVCMISJ-ZDUSSCGKSA-N
M.W :	337.37	Pubchem ID :	83589
Synonyms :	Boc-Glu(OBzl)-OH

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.05
TPSA :	101.93 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.54 mg/ml ; 0.0016 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0333 mg/ml ; 0.0000987 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0768 mg/ml ; 0.000228 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

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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