4-Methoxy-5-nitro-2-(trifluoromethyl)pyridine

Introduction

CAS No. :	1588441-18-2	MDL No. :	MFCD26383920
Formula :	C7H5F3N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HEKASLCSFSEZAP-UHFFFAOYSA-N
M.W :	222.12	Pubchem ID :	71607286
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.55
TPSA :	67.94 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.1 mg/ml ; 0.00496 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.549 mg/ml ; 0.00247 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.831 mg/ml ; 0.00374 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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