2-(3,4-Dihydroxybenzylidene)malononitrile

Introduction

CAS No. :	118409-57-7	MDL No. :	MFCD00133899
Formula :	C10H6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTJXFTPMFYAJJU-UHFFFAOYSA-N
M.W :	186.17	Pubchem ID :	2052
Synonyms :	RG-50810;Tyrphostin A23;Tyrphostin AG-18;RG-50858;TX 825;Tyrphostin 23	Chemical Name :	2-(3,4-Dihydroxybenzylidene)malononitrile

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.69
TPSA :	88.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.68 mg/ml ; 0.00901 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.356 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	5.74 mg/ml ; 0.0308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P260-P270-P264-P308+P311-P405	UN#:	N/A
Hazard Statements:	H371-H373	Packing Group:	N/A
GHS Pictogram:

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