Phenoxyacetonitrile

Introduction

CAS No. :	3598-14-9	MDL No. :	MFCD00052017
Formula :	C8H7NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VLLSCJFPVSQXDM-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	241641
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.49
TPSA :	33.02 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.686 mg/ml ; 0.00515 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.526 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.339 mg/ml ; 0.00255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

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

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