(S)-2-(2-((S)-2-Acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-6-(2,2,2

Introduction

CAS No. :	1026295-98-6	MDL No. :	MFCD22376567
Formula :	C28H36F3N5O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNMCTLCPQSJJAP-SFTDATJTSA-N
M.W :	611.61	Pubchem ID :	10054482
Synonyms :		Chemical Name :	(S)-2-(2-((S)-2-Acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-6-(2,2,2-trifluoroacetamido)hexanamide

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.5
Num. rotatable bonds :	20
Num. H-bond acceptors :	10.0
Num. H-bond donors :	5.0
Molar Refractivity :	150.87
TPSA :	175.71 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	4.27
Consensus Log Po/w :	2.59

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0714 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (Ali) :	-5.63
Solubility :	0.00144 mg/ml ; 0.00000236 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.31
Solubility :	0.00000302 mg/ml ; 0.0000000049 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.05

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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