3,3-dimethylindole - Compound Card

3,3-dimethylindole

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3,3-dimethylindole

Structure
Zoomed Structure
  • Family: Plantae - Simaroubaceae
  • Kingdom: Plantae
  • Class: Alkaloid
    • Subclass: Indole Alkaloid
Canonical Smiles CC1(C)C=Nc2c1cccc2
InChI InChI=1S/C10H11N/c1-10(2)7-11-9-6-4-3-5-8(9)10/h3-7H,1-2H3
InChIKey GTZVMEHLIMDKTK-UHFFFAOYSA-N
Formula C10H11N
HBA 1
HBD 0
MW 145.2
Rotatable Bonds 0
TPSA 12.36
LogP 2.68
Number Rings 2
Number Aromatic Rings 1
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 0.3
Exact Mass 145.09
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Brucea antidysenterica Simaroubaceae Plantae 459111

Showing of synonyms

  • Makong YS, Fotso GW, et al. (2021). Bruceadysentoside A, a new pregnane glycoside and others secondary metabolites with cytotoxic activity from brucea antidysenterica J. F. Mill. (simaroubaceae).. Natural product research,2021, 35(12), 2037-2043. [View] [PubMed]
Pubchem: 2752615

No compound-protein relationship available.

Structure

SMILES: C1C=Nc(c12)cccc2

Level: 0

Mol. Weight: 145.2 g/mol

Cytotoxic

Absorption

Caco-2 (logPapp)
-4.2
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.0
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.24

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.62
Plasma Protein Binding
20.96
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
8.45
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
2.07
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
-0.07
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.76
Micronucleos
Safe
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
3.95
Rat (Acute)
2.16
Rat (Chronic Oral)
1.68
Fathead Minnow
3.89
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
217.8
Hydration Free Energy
-3.37
Log(D) at pH=7.4
2.66
Log(P)
2.39
Log S
-2.43
Log(Vapor Pressure)
-1.01
Melting Point
22.83
pKa Acid
10.49
pKa Basic
5.74
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8844
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.8772
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8520
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7986
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7978
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7927
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7927
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7918
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7913
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7879
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7871
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7841
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7803
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7798
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7793
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7785
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7778
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7771
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7761
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7748
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7714
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7688
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7667
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7662
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 2 0.7640
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7640
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7626
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7562
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 2 0.7554
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7535
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7513
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7507
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7505
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7497
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7492
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7489
Beta-2 adrenergic receptor P07550 ADRB2_HUMAN Homo sapiens 2 0.7479
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7475
Lactoylglutathione lyase Q04760 LGUL_HUMAN Homo sapiens 2 0.7473
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7461
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7427
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7395
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7379
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7376
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7364
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7335
Prostaglandin F2a synthase Q8I6L9 Q8I6L9_TRYCR Trypanosoma cruzi 2 0.7277
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7274
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7266
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7255
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7227
Glutathione S-transferase P P09211 GSTP1_HUMAN Homo sapiens 2 0.7213
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7213
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7194
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7189
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7184
HTH-type transcriptional regulator EthR P9WMC1 ETHR_MYCTU Mycobacterium tuberculosis 2 0.7150
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7145
Cysteine desulfurase IscS 2 O29689 ISCS2_ARCFU Archaeoglobus fulgidus 2 0.7138
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7135
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7134
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7134
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7120
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7096
RNA polymerase sigma factor SigA Q5SKW1 Q5SKW1_THET8 Thermus thermophilus 2 0.7096
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7063
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7046
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7043
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7037
Cyclic nucleotide-binding protein B8FW11 B8FW11_DESHD Desulfitobacterium hafniense 3 0.7036
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7035
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7030
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7026
Probable esterase KAI2 Q9SZU7 KAI2_ARATH Arabidopsis thaliana 3 0.7019
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7008

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