2-(3-Hydroxy-4-nitrobenzylidene)malononitrile

Introduction

CAS No. :	118409-62-4	MDL No. :	MFCD00236448
Formula :	C10H5N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUQADSPERJRQBW-UHFFFAOYSA-N
M.W :	215.17	Pubchem ID :	2046
Synonyms :	TYRPHOSTINAG126	Chemical Name :	2-(3-Hydroxy-4-nitrobenzylidene)malononitrile

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.49
TPSA :	113.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.55 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0199 mg/ml ; 0.0000926 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	7.24 mg/ml ; 0.0337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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