5-Iodo-6-(trifluoromethyl)pyridin-2-ol

Introduction

CAS No. :	1227515-14-1	MDL No. :	MFCD16611365
Formula :	C6H3F3INO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZJWMBPKEDRAUAA-UHFFFAOYSA-N
M.W :	288.99	Pubchem ID :	72183135
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.98
TPSA :	33.12 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.103 mg/ml ; 0.000357 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.529 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.152 mg/ml ; 0.000525 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.96

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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