H-Tyr(Bzl)-OMe.HCl

Introduction

CAS No. :	34805-17-9	MDL No. :	MFCD00080888
Formula :	C17H20ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IQKXGACPIPNLEL-NTISSMGPSA-N
M.W :	321.80	Pubchem ID :	12616037
Synonyms :		Chemical Name :	H-Tyr(Bzl)-OMe.HCl

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.77
TPSA :	61.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.079 mg/ml ; 0.000245 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0441 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.23
Solubility :	0.00191 mg/ml ; 0.00000594 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

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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