4,6-Dibromobenzo[d]thiazol-2-amine

Introduction

CAS No. :	16582-60-8	MDL No. :	MFCD02031522
Formula :	C7H4Br2N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFLYILJDRUYPJA-UHFFFAOYSA-N
M.W :	307.99	Pubchem ID :	4573736
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.42
TPSA :	67.15 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.0109 mg/ml ; 0.0000352 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.5
Solubility :	0.00974 mg/ml ; 0.0000316 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0154 mg/ml ; 0.0000501 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317-H319	Packing Group:	N/A
GHS Pictogram:

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