1,2-Phenylenediacetonitrile

Introduction

CAS No. :	613-73-0	MDL No. :	MFCD00001905
Formula :	C10H8N2	Boiling Point :	-
Linear Structure Formula :	C6H4(NCCH2)2	InChI Key :	FWPFXBANOKKNBR-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	69180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.49
TPSA :	47.58 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.36 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	2.33 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0674 mg/ml ; 0.000432 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	3439
Hazard Statements:	H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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