2-Chloro-5-nitro-3-(trifluoromethyl)pyridine

Introduction

CAS No. :	99368-67-9	MDL No. :	MFCD00792435
Formula :	C6H2ClF3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OPEZLLCPUDLUFV-UHFFFAOYSA-N
M.W :	226.54	Pubchem ID :	3849140
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.07
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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.215 mg/ml ; 0.000947 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0882 mg/ml ; 0.00039 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.275 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	2922
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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