ISOPHTHALYL DIHYDRAZIDE

From www.fda.gov

2D Structure
CID	72700
IUPAC Name	benzene-1,3-dicarbohydrazide
InChI	InChI=1S/C8H10N4O2/c9-11-7(13)5-2-1-3-6(4-5)8(14)12-10/h1-4H,9-10H2,(H,11,13)(H,12,14)
InChI Key	UTTHLMXOSUFZCQ-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC(=C1)C(=O)NN)C(=O)NN
Molecular Formula	C8H10N4O2
Wikipedia	isophthalyl dihydrazide

From Pubchem

Property Name	Property Value
Molecular Weight	194.194
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Complexity	209.0
CACTVS Substructure Key Fingerprint	A A A D c c B z s A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A H g A Y A A A A D A C B m A A w A I B i A A C I A i F S E A C C A A A k A A I a q A E A B M g I I D K A l R G A I Q B g g A A I i Y c Y i 0 C O A A A C A A A A A A A A A A Q A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	110.0
Monoisotopic Mass	194.08
Exact Mass	194.08
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9916
Human Intestinal Absorption	HIA+	0.9880
Caco-2 Permeability	Caco2+	0.5697
P-glycoprotein Substrate	Non-substrate	0.8637
P-glycoprotein Inhibitor	Non-inhibitor	0.9676
P-glycoprotein Inhibitor	Non-inhibitor	0.9954
Renal Organic Cation Transporter	Non-inhibitor	0.9393
Distribution
Subcellular localization	Mitochondria	0.7703
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8650
CYP450 2D6 Substrate	Non-substrate	0.8876
CYP450 3A4 Substrate	Non-substrate	0.7711
CYP450 1A2 Inhibitor	Non-inhibitor	0.8129
CYP450 2C9 Inhibitor	Non-inhibitor	0.8336
CYP450 2D6 Inhibitor	Non-inhibitor	0.9615
CYP450 2C19 Inhibitor	Non-inhibitor	0.9383
CYP450 3A4 Inhibitor	Non-inhibitor	0.8562
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9833
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9813
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9800
AMES Toxicity	AMES toxic	0.7416
Carcinogens	Non-carcinogens	0.5070
Fish Toxicity	Low FHMT	0.7436
Tetrahymena Pyriformis Toxicity	High TPT	0.8542
Honey Bee Toxicity	Low HBT	0.8355
Biodegradation	Not ready biodegradable	0.8754
Acute Oral Toxicity	III	0.6869
Carcinogenicity (Three-class)	Non-required	0.4342

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4484	LogS
Caco-2 Permeability	1.2583	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3952	LD50, mol/kg
Fish Toxicity	2.1283	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.7010	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acids and derivatives
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Carboxylic acid hydrazides Organic oxides Organooxygen compounds Benzoyl derivatives Organonitrogen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoic acid or derivatives - Benzoyl - Carboxylic acid hydrazide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.