2-(3-Oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile

Introduction

CAS No. :	1080-74-6	MDL No. :	MFCD00143117
Formula :	C12H6N2O	Boiling Point :	-
Linear Structure Formula :	CH2C(O)C6H4C(C(CN)2)	InChI Key :	QNVKZKOSAXYVFZ-UHFFFAOYSA-N
M.W :	194.19	Pubchem ID :	3293617
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.08
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.73
TPSA :	64.65 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.88 mg/ml ; 0.00968 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.86 mg/ml ; 0.00957 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.0925 mg/ml ; 0.000476 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P280-P301+P310+P330-P302+P352+P312-P403+P233	UN#:	2811
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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