4,7-Dibromo-2-phenylbenzo[d]thiazole

Introduction

CAS No. :	1588440-95-2	MDL No. :	MFCD27923419
Formula :	C13H7Br2NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GRDUECATKOOADC-UHFFFAOYSA-N
M.W :	369.08	Pubchem ID :	72183425
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
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 :	80.46
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	5.42
Log Po/w (WLOGP) :	5.49
Log Po/w (MLOGP) :	4.64
Log Po/w (SILICOS-IT) :	5.99
Consensus Log Po/w :	4.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.13
Solubility :	0.000274 mg/ml ; 0.000000742 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.04
Solubility :	0.000337 mg/ml ; 0.000000914 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.14
Solubility :	0.0000269 mg/ml ; 0.0000000728 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.67

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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