N-(3-((2-(4-Chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)-N-(methoxycarbonyl)glycine

Introduction

CAS No. :	1000998-59-3	MDL No. :	MFCD18251482
Formula :	C22H21ClN2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJIBXDMNCMEJAY-UHFFFAOYSA-N
M.W :	444.87	Pubchem ID :	16725047
Synonyms :		Chemical Name :	N-(3-((2-(4-Chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)-N-(methoxycarbonyl)glycine

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.23
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	113.43
TPSA :	102.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.77
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	4.23
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.0079 mg/ml ; 0.0000178 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.000975 mg/ml ; 0.00000219 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.9
Solubility :	0.0000563 mg/ml ; 0.000000126 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.49

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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