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

Introduction

CAS No. :	1390537-56-0	MDL No. :	N/A
Formula :	C21H22N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPPLJELBSPCXSI-UHFFFAOYSA-N
M.W :	366.48	Pubchem ID :	60254258
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.24
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.13
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) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.77
Log Po/w (XLOGP3) :	5.15
Log Po/w (WLOGP) :	5.02
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	4.98
Consensus Log Po/w :	4.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.31
Solubility :	0.00178 mg/ml ; 0.00000487 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.58
Solubility :	0.0000954 mg/ml ; 0.00000026 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.96
Solubility :	0.00000397 mg/ml ; 0.0000000108 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.04

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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