H-Gly-OtBu.HCl

Introduction

CAS No. :	27532-96-3	MDL No. :	MFCD00058255
Formula :	C6H14ClNO2	Boiling Point :	-
Linear Structure Formula :	[H3NCH2COOC(CH3)3]Cl	InChI Key :	-
M.W :	167.63	Pubchem ID :	-
Synonyms :	Glycine tert-butyl ester hydrochloride	Chemical Name :	H-Gly-OtBu.HCl

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.95
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	8.3 mg/ml ; 0.0495 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	3.52 mg/ml ; 0.021 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	27.2 mg/ml ; 0.163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

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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