D-Homophenylalanine ethyl ester hydrochloride

Introduction

CAS No. :	90940-54-8	MDL No. :	MFCD03095466
Formula :	C12H18ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTFKZMFFSIYCOV-RFVHGSKJSA-N
M.W :	243.73	Pubchem ID :	12935373
Synonyms :	(R)-Ethyl 2-amino-4-phenylbutanoate hydrochloride	Chemical Name :	D-Homophenylalanine ethyl ester hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.4
TPSA :	52.32 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.343 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.118 mg/ml ; 0.000482 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.101 mg/ml ; 0.000413 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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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