6-(Hydroxymethyl)nicotinonitrile

Introduction

CAS No. :	31795-61-6	MDL No. :	MFCD11100746
Formula :	C7H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KRCJWYXQNALNSP-UHFFFAOYSA-N
M.W :	134.14	Pubchem ID :	53427687
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.08
TPSA :	56.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	18.0 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (Ali) :	-0.46
Solubility :	47.0 mg/ml ; 0.35 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	1.66 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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

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