N-(tert-Butyl)-2-((4,5-diphenyloxazol-2-yl)thio)propanamide

Introduction

CAS No. :	1385506-57-9	MDL No. :	MFCD15659365
Formula :	C22H24N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UYSXVXXNXVOEIK-UHFFFAOYSA-N
M.W :	380.50	Pubchem ID :	46620784
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.27
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.98
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) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.9
Log Po/w (XLOGP3) :	5.24
Log Po/w (WLOGP) :	5.4
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	5.05
Consensus Log Po/w :	4.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.5
Solubility :	0.00119 mg/ml ; 0.00000313 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.68
Solubility :	0.0000799 mg/ml ; 0.00000021 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.97
Solubility :	0.0000041 mg/ml ; 0.0000000108 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.14

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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