(6-(Trifluoromethyl)pyridin-2-yl)methanol

Introduction

CAS No. :	131747-53-0	MDL No. :	MFCD11100723
Formula :	C7H6F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDPSHXVZVLFJTP-UHFFFAOYSA-N
M.W :	177.12	Pubchem ID :	14761464
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	35.37
TPSA :	33.12 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.11 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	11.1 mg/ml ; 0.0629 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.324 mg/ml ; 0.00183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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