N-(((benzyloxy)carbonyl)glycyl)-N-methylglycine

Introduction

CAS No. :	7801-91-4	MDL No. :	MFCD00191104
Formula :	C13H16N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DNSQLCGFBZSRPW-UHFFFAOYSA-N
M.W :	280.28	Pubchem ID :	259322
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.59
TPSA :	95.94 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) :	-7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	7.75 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	2.0 mg/ml ; 0.00713 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	1.13 mg/ml ; 0.00402 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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