L-Valyl-L-phenylalanine

Introduction

CAS No. :	3918-92-1	MDL No. :	MFCD00020423
Formula :	C14H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GJNDXQBALKCYSZ-RYUDHWBXSA-N
M.W :	264.32	Pubchem ID :	6993120
Synonyms :	H-Val-Phe-OH;Valylphenylalanine

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	72.54
TPSA :	92.42 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) :	-9.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	-2.16
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	0.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.11
Solubility :	341.0 mg/ml ; 1.29 mol/l
Class :	Highly soluble
Log S (Ali) :	0.75
Solubility :	1480.0 mg/ml ; 5.62 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.481 mg/ml ; 0.00182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

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

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