Z-Phe-Ala-OH

Introduction

CAS No. :	21881-18-5	MDL No. :	MFCD00037237
Formula :	C20H22N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEJTXQOVOPDGHS-YOEHRIQHSA-N
M.W :	370.40	Pubchem ID :	152128
Synonyms :		Chemical Name :	Z-Phe-Ala-OH

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	98.79
TPSA :	104.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	2.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.417 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.067 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.27
Solubility :	0.00199 mg/ml ; 0.00000538 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.51

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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