99902-72-4 6-Phenoxynicotinonitrile

Introduction

CAS No. :	99902-72-4	MDL No. :	MFCD00205454
Formula :	C12H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBFTWRLLJHLPNJ-UHFFFAOYSA-N
M.W :	196.21	Pubchem ID :	514828
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.47
TPSA :	45.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.176 mg/ml ; 0.000897 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.18 mg/ml ; 0.000918 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.00833 mg/ml ; 0.0000425 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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