2-((4-Bromobenzyl)thio)benzo[d]oxazole

Introduction

CAS No. :	100874-08-6	MDL No. :	MFCD01603921
Formula :	C14H10BrNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDVOIBFEFVKUPL-UHFFFAOYSA-N
M.W :	320.20	Pubchem ID :	731364
Synonyms :	SB 4	Chemical Name :	2-((4-Bromobenzyl)thio)benzo[d]oxazole

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.92
TPSA :	51.33 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 :	Yes
Log Kp (skin permeation) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	4.91
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	3.72
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	4.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.34
Solubility :	0.00147 mg/ml ; 0.0000046 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.72
Solubility :	0.000604 mg/ml ; 0.00000189 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.78
Solubility :	0.0000535 mg/ml ; 0.000000167 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

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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