3-Methoxy-D-phenylalanine methyl ester hydrochloride

Introduction

CAS No. :	1391507-80-4	MDL No. :
Formula :	C11H16ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FECZUOHUAFORHP-HNCPQSOCSA-N
M.W :	245.70	Pubchem ID :	134830427
Synonyms :		Chemical Name :	3-Methoxy-D-phenylalanine methyl ester hydrochloride

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 :	1.0
Molar Refractivity :	63.28
TPSA :	61.55 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.43
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) :	-2.21
Solubility :	1.53 mg/ml ; 0.00623 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	1.18 mg/ml ; 0.00482 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.488 mg/ml ; 0.00199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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