1-(2̍,6̍-dimethylphenyl)-2-n-propyl-1,2-dihydropyridazine-3,6-dione - Compound Card

1-(2̍,6̍-dimethylphenyl)-2-n-propyl-1,2-dihydropyridazine-3,6-dione

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1-(2̍,6̍-dimethylphenyl)-2-n-propyl-1,2-dihydropyridazine-3,6-dione

Structure
Zoomed Structure
  • Family: Fungi - Trichocomaceae
  • Kingdom: Fungi
  • Class: Pyridazine
    • Subclass: Phenyl Pyridazine
Canonical Smiles CCCN1C(=O)C=CC(=O)N1C2=C(C=CC=C2C)C
InChI InChI=1S/C15H18N2O2/c1-4-10-16-13(18)8-9-14(19)17(16)15-11(2)6-5-7-12(15)3/h5-9H,4,10H2,1-3H3
InChIKey AENKZYZZDBGGBR-UHFFFAOYSA-N
Formula C15H18N2O2
HBA 4
HBD 0
MW 258.32
Rotatable Bonds 3
TPSA 44.0
LogP 2.03
Number Rings 2
Number Aromatic Rings 2
Heavy Atom Count 19
Formal Charge 0
Fraction CSP3 0.33
Exact Mass 258.14
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Aspergillus sp Trichocomaceae Fungi 5065

Showing of synonyms

  • Elissawy A, Ebada S, et al. (2019). New secondary metabolites from the mangrove-derived fungus Aspergillus sp. AV-2. Phytochemistry Letters,2019,29,1-5. [View]
Pubchem: 146682457
Nmrshiftdb2: 80017518

No compound-protein relationship available.

Structure

SMILES: c1ccccc1-n2[nH]c(=O)ccc2=O

Level: 1

Mol. Weight: 258.32 g/mol

Structure

SMILES: O=c1ccc(=O)[nH][nH]1

Level: 0

Mol. Weight: 258.32 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 258.32 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.49
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.98
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.88

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.93
Plasma Protein Binding
50.96
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.29
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.25
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.73
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.48
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
4.16
Rat (Acute)
2.28
Rat (Chronic Oral)
1.44
Fathead Minnow
4.49
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
372.44
Hydration Free Energy
-9.38
Log(D) at pH=7.4
2.1
Log(P)
1.95
Log S
-2.38
Log(Vapor Pressure)
-5.68
Melting Point
106.77
pKa Acid
6.22
pKa Basic
2.59
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
HTH-type transcriptional regulator QacR P0A0N3 QACR_STAAM Staphylococcus aureus 3 0.9116
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8900
HTH-type transcriptional regulator QacR P0A0N4 QACR_STAAU Staphylococcus aureus 3 0.8742
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 4 0.8615
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 4 0.8596
Glycylpeptide N-tetradecanoyltransferase Q4Q5S8 Q4Q5S8_LEIMA Leishmania major 3 0.8448
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.8421
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8376
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8354
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 3 0.8337
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.8246
HTH-type transcriptional regulator QacR P0A0N4 QACR_STAAU Staphylococcus aureus 3 0.8155
HTH-type transcriptional regulator QacR P0A0N3 QACR_STAAM Staphylococcus aureus 3 0.8093
HTH-type transcriptional regulator QacR P0A0N3 QACR_STAAM Staphylococcus aureus 3 0.8042
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8007
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7796
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7742
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 4 0.7733
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7716
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7578
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 2 0.7452
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7117
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7116
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7110
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7108
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 3 0.7106
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7095
Transthyretin Q9PTT3 Q9PTT3_SPAAU Sparus aurata 3 0.7091
Glycogen synthase Q9V2J8 Q9V2J8_PYRAB Pyrococcus abyssi 3 0.7074
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7022

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