5-(Benzyloxy)picolinonitrile

Introduction

CAS No. :	78760-60-8	MDL No. :	MFCD11977436
Formula :	C13H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCECYLUEYDBZHV-UHFFFAOYSA-N
M.W :	210.23	Pubchem ID :	15574701
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.93
TPSA :	45.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.213 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.223 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.78
Solubility :	0.00349 mg/ml ; 0.0000166 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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