1214377-42-0|5-Bromo-2-methoxy-3-(trifluoromethyl)pyridine

Introduction

CAS No. :	1214377-42-0	MDL No. :	MFCD13185815
Formula :	C7H5BrF3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZIOFHXRZJCIBCO-UHFFFAOYSA-N
M.W :	256.02	Pubchem ID :	53393182
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 :	0.0
Molar Refractivity :	43.43
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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.113 mg/ml ; 0.00044 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.363 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0326 mg/ml ; 0.000127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.08

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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