2-[N,N-Bis(Trifluoromethylsulphonyl)amino]-5-chloropyridine

Introduction

CAS No. :	145100-51-2	MDL No. :	MFCD00191833
Formula :	C7H3ClF6N2O4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TUFGVZMNGTYAQD-UHFFFAOYSA-N
M.W :	392.68	Pubchem ID :	388544
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.76
TPSA :	101.17 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	6.92
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0388 mg/ml ; 0.0000989 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.0072 mg/ml ; 0.0000183 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.116 mg/ml ; 0.000296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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