H-Glu-Obzl.HCl

Introduction

CAS No. :	945651-03-6	MDL No. :	MFCD18909979
Formula :	C12H16ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HFWSBJVZQUWUNZ-PPHPATTJSA-N
M.W :	273.71	Pubchem ID :	56845619
Synonyms :		Chemical Name :	H-Glu-Obzl.HCl

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.17
TPSA :	89.62 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) :	-8.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.89
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	47.5 mg/ml ; 0.173 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	84.7 mg/ml ; 0.309 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	1.16 mg/ml ; 0.00426 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

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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