(S)-5-(2,6-Difluorophenoxy)-3-((S)-3-methyl-2-(quinoline-2-carboxamido)butanamido)-4-oxopentanoic ac

Introduction

CAS No. :	1135695-98-5	MDL No. :	MFCD08669741
Formula :	C26H25F2N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOBJCYKITXPCNS-REWPJTCUSA-N
M.W :	513.49	Pubchem ID :	24794416
Synonyms :	Quinoline-Val-Asp-Difluorophenoxymethylketone	Chemical Name :	(S)-5-(2,6-Difluorophenoxy)-3-((S)-3-methyl-2-(quinoline-2-carboxamido)butanamido)-4-oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.27
Num. rotatable bonds :	13
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	128.9
TPSA :	134.69 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00795 mg/ml ; 0.0000155 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.21
Solubility :	0.000317 mg/ml ; 0.000000618 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.38
Solubility :	0.0000216 mg/ml ; 0.0000000421 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.95

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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