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

Introduction

CAS No. :	1261740-05-9	MDL No. :
Formula :	C8H4F3NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUHJPZVFPZECGP-UHFFFAOYSA-N
M.W :	219.18	Pubchem ID :	84684345
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.65
TPSA :	61.36 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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	4.17
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	3.61
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) :	-3.46
Solubility :	0.0758 mg/ml ; 0.000346 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0282 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.113 mg/ml ; 0.000514 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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