944317-53-7 4-Methyl-5-nitro-2-(trifluoromethyl)pyridine

Introduction

CAS No. :	944317-53-7	MDL No. :	MFCD11977456
Formula :	C7H5F3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YAVOZQHDJFJNPM-UHFFFAOYSA-N
M.W :	206.12	Pubchem ID :	53414275
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.03
TPSA :	58.71 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.589 mg/ml ; 0.00286 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.306 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.426 mg/ml ; 0.00207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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