628692-22-8|2-Chloro-3-fluoro-4-(trifluoromethyl)pyridine

Introduction

CAS No. :	628692-22-8	MDL No. :	MFCD04038326
Formula :	C6H2ClF4N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YKQVABFVOGPIKX-UHFFFAOYSA-N
M.W :	199.53	Pubchem ID :	2782813
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.21
TPSA :	12.89 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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	4.47
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.143 mg/ml ; 0.000716 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.374 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0308 mg/ml ; 0.000155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	2810
Hazard Statements:	H302+H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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