4,5-Diphenyloxazole-2(3H)-thione

Introduction

CAS No. :	6670-13-9	MDL No. :	MFCD00022414
Formula :	C15H11NOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NYQSTRUSYDZNHC-UHFFFAOYSA-N
M.W :	253.32	Pubchem ID :	853676
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.76
TPSA :	61.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	4.67
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	5.55
Consensus Log Po/w :	3.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0146 mg/ml ; 0.0000577 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.56
Solubility :	0.00701 mg/ml ; 0.0000277 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.39
Solubility :	0.000104 mg/ml ; 0.000000409 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501	UN#:
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:
GHS Pictogram:

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