5-(Hydroxymethyl)nicotinonitrile

Introduction

CAS No. :	135124-71-9	MDL No. :	MFCD07367899
Formula :	C7H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MNMDVGJZONSKMO-UHFFFAOYSA-N
M.W :	134.14	Pubchem ID :	22416540
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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	-0.32
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	19.0 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	51.7 mg/ml ; 0.385 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 :	1.46

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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