Methyl (5S,8S,11S)-11-(2-fluoroacetyl)-5-isopropyl-8-methyl-3,6,9-trioxo-1-phenyl-2-oxa-4,7,10-triaz

Introduction

CAS No. :	187389-52-2	MDL No. :	MFCD02684037
Formula :	C22H30FN3O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIFGOLAMNLSLGH-QOKNQOGYSA-N
M.W :	467.49	Pubchem ID :	5497174
Synonyms :	Z-Val-Ala-Asp(OMe)-FMK;Z-Val-Ala-Asp-(OMe)-Fluoromethyl Ketone;Z-VAD-FMK	Chemical Name :	Methyl (5S,8S,11S)-11-(2-fluoroacetyl)-5-isopropyl-8-methyl-3,6,9-trioxo-1-phenyl-2-oxa-4,7,10-triazatridecan-13-oate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	17
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	115.53
TPSA :	139.9 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) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.543 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-4.44
Solubility :	0.017 mg/ml ; 0.0000363 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.87
Solubility :	0.00629 mg/ml ; 0.0000135 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.48

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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