N-(4-Bromophenyl)benzo[d]thiazol-2-amine

Introduction

CAS No. :	6278-86-0	MDL No. :	MFCD03460423
Formula :	C13H9BrN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VNHLHHAXIJZPQO-UHFFFAOYSA-N
M.W :	305.19	Pubchem ID :	234496
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.86
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 :	Yes
Log Kp (skin permeation) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	4.5
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	4.53
Consensus Log Po/w :	4.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.00249 mg/ml ; 0.00000816 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.34
Solubility :	0.0014 mg/ml ; 0.0000046 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.38
Solubility :	0.000128 mg/ml ; 0.00000042 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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

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