H-D-Tyr-OEt.HCl

Introduction

CAS No. :	23234-43-7	MDL No. :	MFCD00180750
Formula :	C11H16ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BQULAXAVRFIAHN-HNCPQSOCSA-N
M.W :	245.70	Pubchem ID :	45357981
Synonyms :		Chemical Name :	H-D-Tyr-OEt.HCl

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.62
TPSA :	72.55 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.32 mg/ml ; 0.00539 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.547 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.969 mg/ml ; 0.00394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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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