6-(Trifluoromethyl)benzo[d]thiazol-2-amine

Introduction

CAS No. :	777-12-8	MDL No. :	MFCD00269597
Formula :	C8H5F3N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WEDYEBJLWMPPOK-UHFFFAOYSA-N
M.W :	218.20	Pubchem ID :	2735955
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.03
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	3.38
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) :	-3.44
Solubility :	0.0788 mg/ml ; 0.000361 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0223 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0682 mg/ml ; 0.000313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H300-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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