2-Hydrazinyl-3-(trifluoromethyl)pyridine

Introduction

CAS No. :	89570-83-2	MDL No. :	MFCD01320804
Formula :	C6H6F3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWPMJXZSKBAITM-UHFFFAOYSA-N
M.W :	177.13	Pubchem ID :	2777776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.45
TPSA :	50.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.77 mg/ml ; 0.00997 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	1.85 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.443 mg/ml ; 0.0025 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P305+P351+P338-P337+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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