2-Chloro-6-(difluoromethyl)pyridine

Introduction

CAS No. :	1026587-36-9	MDL No. :	MFCD25368743
Formula :	C6H4ClF2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCCFDIGFTIGVNM-UHFFFAOYSA-N
M.W :	163.55	Pubchem ID :	10103470
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.31
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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.266 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.674 mg/ml ; 0.00412 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.0945 mg/ml ; 0.000578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P301+P310-P302+P352-P305+P351+P338	UN#:	2810
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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