6-Acetylpicolinonitrile

Introduction

CAS No. :	159307-02-5	MDL No. :	MFCD09263905
Formula :	C8H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LECIQDJPKUDAHR-UHFFFAOYSA-N
M.W :	146.15	Pubchem ID :	15218805
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.15
TPSA :	53.75 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	-0.51
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	3.17 mg/ml ; 0.0217 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	3.39 mg/ml ; 0.0232 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.549 mg/ml ; 0.00376 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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

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