2-((4,5-Diphenyloxazol-2-yl)thio)-N-(1-hydroxypropan-2-yl)acetamide

Introduction

CAS No. :	392703-17-2	MDL No. :	MFCD01250094
Formula :	C20H20N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MUVIHHZJXBTCQE-UHFFFAOYSA-N
M.W :	368.45	Pubchem ID :	4065527
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.2
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.49
TPSA :	100.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0165 mg/ml ; 0.0000449 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.4
Solubility :	0.00146 mg/ml ; 0.00000397 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.0
Solubility :	0.0000368 mg/ml ; 0.0000000998 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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