3-Chloro-2-hydroxy-5-(trifluoromethyl)pyridine

Introduction

CAS No. :	76041-71-9	MDL No. :	MFCD00153095
Formula :	C6H3ClF3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AJPOOWWMZOPUCG-UHFFFAOYSA-N
M.W :	197.54	Pubchem ID :	725436
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.57
TPSA :	29.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	1.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.6 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	4.72 mg/ml ; 0.0239 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.98 mg/ml ; 0.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

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

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