3-Hydroxypicolinonitrile

Introduction

CAS No. :	932-35-4	MDL No. :	MFCD01646135
Formula :	C6H4N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XTVFTOVNAKNVQK-UHFFFAOYSA-N
M.W :	120.11	Pubchem ID :	101920
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.98
TPSA :	56.91 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	2.04 mg/ml ; 0.0169 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	1.56 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	3.91 mg/ml ; 0.0326 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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