2-(2-(((Benzyloxy)carbonyl)amino)thiazol-4-yl)-5-((3-methylbut-2-en-1-yl)oxy)-5-oxopent-2-enoic acid

Introduction

CAS No. :	115065-79-7	MDL No. :	MFCD09750993
Formula :	C21H22N2O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	430.47	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.24
Num. rotatable bonds :	12
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	113.52
TPSA :	143.06 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0222 mg/ml ; 0.0000515 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.34
Solubility :	0.000195 mg/ml ; 0.000000454 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.00904 mg/ml ; 0.000021 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.02

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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