6-Bromo-N-methylbenzo[d]thiazol-2-amine

Introduction

CAS No. :	75104-92-6	MDL No. :	MFCD13190227
Formula :	C8H7BrN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RVCBMFKGDVUUDF-UHFFFAOYSA-N
M.W :	243.12	Pubchem ID :	45496578
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.63
TPSA :	53.16 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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0259 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-4.19
Solubility :	0.0159 mg/ml ; 0.0000653 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0131 mg/ml ; 0.0000541 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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

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