2-(2,3-Dihydro-1H-inden-1-ylidene)malononitrile

Introduction

CAS No. :	2510-01-2	MDL No. :	MFCD00183563
Formula :	C12H8N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCLMCAQMRSYSBG-UHFFFAOYSA-N
M.W :	180.21	Pubchem ID :	247356
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.3
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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.6 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.529 mg/ml ; 0.00294 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0673 mg/ml ; 0.000373 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405	UN#:	3439
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine