L-Phenylalanyl-L-phenylalanine

Introduction

CAS No. :	2577-40-4	MDL No. :
Formula :	C18H20N2O3	Boiling Point :	-
Linear Structure Formula :	H3N(C6H5CH2)CHCONH(C6H5CH2)CHCOO	InChI Key :	GKZIWHRNKRBEOH-HOTGVXAUSA-N
M.W :	312.36	Pubchem ID :	6993090
Synonyms :		Chemical Name :	L-Phenylalanyl-L-phenylalanine

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	87.41
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) :	-8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	-0.85
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	24.9 mg/ml ; 0.0796 mol/l
Class :	Very soluble
Log S (Ali) :	-0.61
Solubility :	76.7 mg/ml ; 0.245 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.00474 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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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