2-(3-Bromophenyl)benzothiazole

Introduction

CAS No. :	19654-14-9	MDL No. :	MFCD00579076
Formula :	C13H8BrNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCMGDNMMLIJSQA-UHFFFAOYSA-N
M.W :	290.18	Pubchem ID :	6382460
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.76
TPSA :	41.13 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) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	4.95
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	3.99
Log Po/w (SILICOS-IT) :	5.35
Consensus Log Po/w :	4.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.39
Solubility :	0.00119 mg/ml ; 0.00000412 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.55
Solubility :	0.000815 mg/ml ; 0.00000281 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.33
Solubility :	0.000135 mg/ml ; 0.000000466 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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