2-((4,5-Diphenyloxazol-2-yl)thio)-N-isopropylacetamide

Introduction

CAS No. :	565466-26-4	MDL No. :	MFCD05393346
Formula :	C20H20N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TVHXUEJISHWAHG-UHFFFAOYSA-N
M.W :	352.45	Pubchem ID :	2609649
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.2
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.33
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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	4.65
Log Po/w (WLOGP) :	4.63
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	4.59
Consensus Log Po/w :	4.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.0
Solubility :	0.00356 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.07
Solubility :	0.000303 mg/ml ; 0.00000086 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.57
Solubility :	0.00000949 mg/ml ; 0.0000000269 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.53

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

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