121643-44-5|2-Methoxy-3-(trifluoromethyl)pyridine

Introduction

CAS No. :	121643-44-5	MDL No. :	MFCD00153202
Formula :	C7H6F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSAZZVQVJJXPMB-UHFFFAOYSA-N
M.W :	177.12	Pubchem ID :	2775309
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 :	0.0
Molar Refractivity :	35.73
TPSA :	22.12 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.612 mg/ml ; 0.00346 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.31 mg/ml ; 0.00737 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.163 mg/ml ; 0.00092 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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