H-Gly-Gly-Gly-OEt.HCl

Introduction

CAS No. :	16194-06-2	MDL No. :	MFCD00237929
Formula :	C8H16ClN3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KQKNCXWDPKPEDP-UHFFFAOYSA-N
M.W :	253.68	Pubchem ID :	56777193
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	57.53
TPSA :	110.52 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	-1.46
Log Po/w (MLOGP) :	-1.29
Log Po/w (SILICOS-IT) :	-0.97
Consensus Log Po/w :	-0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	7.92 mg/ml ; 0.0312 mol/l
Class :	Very soluble
Log S (Ali) :	-3.0
Solubility :	0.252 mg/ml ; 0.000993 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	15.1 mg/ml ; 0.0596 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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