2,5-Bis(5-(tert-butyl)benzo[d]oxazol-2-yl)thiophene

Introduction

CAS No. :	7128-64-5	MDL No. :	MFCD00005774
Formula :	C26H26N2O2S	Boiling Point :	-
Linear Structure Formula :	C4H2S(C7H3NOC(CH3)3)2	InChI Key :	AIXZBGVLNVRQSS-UHFFFAOYSA-N
M.W :	430.56	Pubchem ID :	292429
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	128.86
TPSA :	80.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.21
Log Po/w (XLOGP3) :	8.02
Log Po/w (WLOGP) :	7.96
Log Po/w (MLOGP) :	4.95
Log Po/w (SILICOS-IT) :	8.08
Consensus Log Po/w :	6.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.85
Solubility :	0.00000612 mg/ml ; 0.0000000142 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.56
Solubility :	0.000000119 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.05
Solubility :	0.0000000385 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.0

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

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