3-Hydroxyisonicotinonitrile

Introduction

CAS No. :	87032-82-4	MDL No. :	MFCD13175206
Formula :	C6H4N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WHPBWFPVRFLVMZ-UHFFFAOYSA-N
M.W :	120.11	Pubchem ID :	12959077
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	3.53 mg/ml ; 0.0294 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	3.86 mg/ml ; 0.0321 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 :	1.39

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

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