(6-Chloro-3-(trifluoromethyl)pyridin-2-yl)methanol

Introduction

CAS No. :	1564493-51-1	MDL No. :	MFCD26904971
Formula :	C7H5ClF3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DBRZAPYZGMHNLR-UHFFFAOYSA-N
M.W :	211.57	Pubchem ID :	104546708
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.38
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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.629 mg/ml ; 0.00297 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.44 mg/ml ; 0.00682 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0915 mg/ml ; 0.000433 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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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