Nonane - Compound Card

Nonane

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Nonane

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Alkane
Canonical Smiles CCCCCCCCC
InChI InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
InChIKey BKIMMITUMNQMOS-UHFFFAOYSA-N
Formula C9H20
HBA 0
HBD 0
MW 128.26
Rotatable Bonds 6
TPSA 0.0
LogP 3.76
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 9
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 128.16
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Conyza bonariensis Asteraceae Plantae 91242

Showing of synonyms

  • Mabrouk S, Elaissi A, et al. (2011). Chemical composition of essential oils from leaves, stems, flower heads and roots of Conyza bonariensis L. from Tunisia. Natural Product Research,2011,5(1),77-84. [View] [PubMed]
Pubchem: 8141
Chebi: 32892
Nmrshiftdb2: 10006098
Metabolights: MTBLC32892
Pdb Ligand: DD9
CPRiL: 80823

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.21
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.41
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.28

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.92
Plasma Protein Binding
9.1
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
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.13
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
2.67
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.25
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.8
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
4.52
Rat (Acute)
1.35
Rat (Chronic Oral)
2.09
Fathead Minnow
3.74
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
152.48
Hydration Free Energy
2.71
Log(D) at pH=7.4
4.16
Log(P)
5.4
Log S
-6.33
Log(Vapor Pressure)
0.54
Melting Point
-56.29
pKa Acid
13.47
pKa Basic
13.41
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9233
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9233
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9010
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9010
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8229
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8229
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8045
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8045
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.8017
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.8017
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7991
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7991
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7978
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7978
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7970
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7970
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7894
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7894
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7877
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7877
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7850
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7850
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7840
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7840
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7839
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7839
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7826
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7826
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7811
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7811
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7791
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7791
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7786
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7786
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7772
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7772
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7768
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7768
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7767
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7767
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7736
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7736
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7735
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7735
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7722
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7722
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7710
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7710
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7700
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7700
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7693
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7693
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7682
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7682
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7667
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7667
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7638
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7638
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7631
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7631
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7619
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7619
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7588
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7588
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7581
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7581
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7556
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7556
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7550
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7550
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7537
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7537
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7526
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7526
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7526
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7526
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7525
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7525
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7512
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7512
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7503
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7503
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7492
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7492
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7481
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7481
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7472
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7472
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7471
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7471
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7450
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7450
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7448
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7448
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7448
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7448
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7439
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7439
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7399
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7399
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7397
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7397
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7395
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7395
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7389
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7389
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 2 0.7384
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 2 0.7384
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7382
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7382
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7382
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7382
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7376
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7376
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7355
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7355
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7336
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7336
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7334
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7334
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7332
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7332
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7318
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7318
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7311
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7311
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7305
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7305
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7304
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7304
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7304
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7304
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7276
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7276
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7267
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7267
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7138
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7138
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7136
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7136
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7122
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7122
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7096
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7096
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7077
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7077
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7065
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7065
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7053
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7053

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