3-Acetyl-2,6-dichloropyridine

Introduction

CAS No. :	412018-50-9	MDL No. :	MFCD11847148
Formula :	C7H5Cl2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XOEFQKGFPDZVKF-UHFFFAOYSA-N
M.W :	190.03	Pubchem ID :	53402463
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.45
TPSA :	29.96 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.236 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.351 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0483 mg/ml ; 0.000254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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