H-Phe(4-NO2)-OEt.HCl

Introduction

CAS No. :	58816-66-3	MDL No. :	MFCD08275409
Formula :	C11H15ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHZUMTWHYNIFOC-PPHPATTJSA-N
M.W :	274.70	Pubchem ID :	6453710
Synonyms :	Ethyl 4-nitro-L-phenylalanine (hydrochloride);3-(4-Nitro-phenyl)-L-alanine ethyl ester hydrochloride

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.42
TPSA :	98.14 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.928 mg/ml ; 0.00338 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.113 mg/ml ; 0.000411 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	1.2 mg/ml ; 0.00437 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

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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