H-Gly-Tyr-OH

Introduction

CAS No. :	658-79-7	MDL No. :	MFCD00008126
Formula :	C11H14N2O4	Boiling Point :	-
Linear Structure Formula :	H2NCH2CONHCH(CH2C6H4OH)COOH	InChI Key :	XBGGUPMXALFZOT-VIFPVBQESA-N
M.W :	238.24	Pubchem ID :	92829
Synonyms :		Chemical Name :	H-Gly-Tyr-OH

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	60.14
TPSA :	112.65 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) :	-9.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.39
Log Po/w (XLOGP3) :	-1.87
Log Po/w (WLOGP) :	-0.54
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	-0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.0
Solubility :	236.0 mg/ml ; 0.99 mol/l
Class :	Very soluble
Log S (Ali) :	0.02
Solubility :	252.0 mg/ml ; 1.06 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	4.72 mg/ml ; 0.0198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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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