Ac-Tyr-OEt.H2O

Introduction

CAS No. :	36546-50-6	MDL No. :	MFCD00149093
Formula :	C13H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWAVLHZJMWEYTA-YDALLXLXSA-N
M.W :	269.29	Pubchem ID :	2723594
Synonyms :	Ac-Tyr-OEt.H2O	Chemical Name :	Ac-Tyr-OEt.H2O

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	69.61
TPSA :	84.86 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) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	10.2 mg/ml ; 0.038 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	7.39 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.191 mg/ml ; 0.000708 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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