2-(((2-(4-ethylphenyl)-5-methyloxazol-4-yl)methyl)thio)-N-phenethylacetamide

Introduction

CAS No. :	901751-47-1	MDL No. :	MFCD14766288
Formula :	C23H26N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTDYVSIBWGVBKU-UHFFFAOYSA-N
M.W :	394.53	Pubchem ID :	6622273
Synonyms :		Chemical Name :	2-(((2-(4-ethylphenyl)-5-methyloxazol-4-yl)methyl)thio)-N-phenethylacetamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.3
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	115.95
TPSA :	80.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.68
Log Po/w (XLOGP3) :	4.98
Log Po/w (WLOGP) :	4.65
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	6.08
Consensus Log Po/w :	4.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.21
Solubility :	0.00242 mg/ml ; 0.00000613 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.41
Solubility :	0.000154 mg/ml ; 0.000000391 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.11
Solubility :	0.000000308 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.76

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3259
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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