6-Formylpicolinonitrile

Introduction

CAS No. :	85148-95-4	MDL No. :	MFCD01108768
Formula :	C7H4N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZRXBMWPJUPMZCZ-UHFFFAOYSA-N
M.W :	132.12	Pubchem ID :	2748338
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.34
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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	4.39 mg/ml ; 0.0333 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	5.18 mg/ml ; 0.0392 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.25 mg/ml ; 0.00946 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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

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