5,7-Dibromobenzo[d]thiazol-4-amine

Introduction

CAS No. :	771-11-9	MDL No. :	MFCD27939309
Formula :	C7H4Br2N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GJHULBALZUQYOX-UHFFFAOYSA-N
M.W :	307.99	Pubchem ID :	72942597
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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0175 mg/ml ; 0.0000569 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.16
Solubility :	0.0214 mg/ml ; 0.0000696 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 :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.41

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

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