38791-62-7|4-Phenoxyphthalonitrile

Introduction

CAS No. :	38791-62-7	MDL No. :	MFCD00187787
Formula :	C14H8N2O	Boiling Point :	-
Linear Structure Formula :	C6H3(CN)2OC6H5	InChI Key :	CRZSSXUMRNESCC-UHFFFAOYSA-N
M.W :	220.23	Pubchem ID :	371800
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
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 :	62.39
TPSA :	56.81 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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.0844 mg/ml ; 0.000383 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0398 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.83
Solubility :	0.00323 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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