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

Introduction

CAS No. :	89570-82-1	MDL No. :	MFCD00067865
Formula :	C6H5ClF3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHFKSHYCVQZAQP-UHFFFAOYSA-N
M.W :	211.57	Pubchem ID :	1272691
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	41.46
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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.552 mg/ml ; 0.00261 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.491 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.125 mg/ml ; 0.000593 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	2811
Hazard Statements:	H302+H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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