3,4-(Methylenedioxy)benzonitrile

Introduction

CAS No. :	4421-09-4	MDL No. :	MFCD00005820
Formula :	C8H5NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKRWWZCDLJSJIF-UHFFFAOYSA-N
M.W :	147.13	Pubchem ID :	78136
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.22
TPSA :	42.25 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.54 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.34 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	0.897 mg/ml ; 0.0061 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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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