Hexadecane - Compound Card

Hexadecane

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Hexadecane

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Alkane
Canonical Smiles CCCCCCCCCCCCCCCC
InChI InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKey DCAYPVUWAIABOU-UHFFFAOYSA-N
Formula C16H34
HBA 0
HBD 0
MW 226.45
Rotatable Bonds 13
TPSA 0.0
LogP 6.49
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 226.27
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Chrysanthemum macrocarpum Asteraceae Plantae 13422
2 Senecio serratuloides Asteraceae Plantae 2976806

Showing of synonyms

  • Boutaghane N, Kabouche A, et al. (2008). Composition of the essential oil of Chrysanthemum macrocarpum from Algeria. Chemistry of Natural Compounds,2008,44(6),817-818. [View]
  • Tata CM, Ndinteh D, et al. (2020). Fractionation and bioassay-guided isolation of antihypertensive components of Senecio serratuloides. Cogent Medicine,2020 , 7(1). [View]
Pubchem: 11006
Chebi: 45296
Nmrshiftdb2: 10026656
Metabolights: MTBLC45296
Pdb Ligand: R16
CPRiL: 6548

No scaffolds available.

Antihypertensive

Absorption

Caco-2 (logPapp)
-4.75
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.78
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-3.61

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.99
Plasma Protein Binding
13.78
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-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
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.54
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
2.07
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.68
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.78
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
7.19
Rat (Acute)
1.12
Rat (Chronic Oral)
2.44
Fathead Minnow
4.19
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
286.26
Hydration Free Energy
2.68
Log(D) at pH=7.4
6.01
Log(P)
9.02
Log S
-7.63
Log(Vapor Pressure)
-2.61
Melting Point
18.76
pKa Acid
11.73
pKa Basic
10.8
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8711
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8711
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.8300
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.8300
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.8178
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.8178
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8058
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8058
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.8035
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.8035
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.8021
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.8021
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.8009
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.8009
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.8002
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.8002
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7990
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7990
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7988
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7988
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7985
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7985
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7982
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7982
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7981
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7981
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7978
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7978
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7976
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7976
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7971
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7971
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7969
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7969
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7959
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7959
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7957
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7957
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7957
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7957
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 2 0.7944
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 2 0.7944
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7925
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7925
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7912
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7912
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7910
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7910
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7908
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7908
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7904
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7904
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7902
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7902
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7894
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7894
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7887
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7887
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7881
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7881
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7879
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7879
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7877
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7877
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7876
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7876
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7874
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7874
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7865
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7865
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7864
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7864
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7859
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7859
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7858
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7858
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7858
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7858
Peridinin-chlorophyll a protein, high-salt form O76183 O76183_AMPCA Amphidinium carterae 2 0.7856
Peridinin-chlorophyll a protein, high-salt form O76183 O76183_AMPCA Amphidinium carterae 2 0.7856
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7835
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7835
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7826
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7826
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7819
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7819
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7818
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7818
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7817
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7817
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7807
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7807
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7795
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7795
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7795
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7795
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7790
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7790
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7789
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7789
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7780
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7780
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7776
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7776
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7776
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7776
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7757
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7757
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7755
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7755
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7734
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7734
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7733
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7733
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7718
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7718
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7706
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7706
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7673
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7673
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7655
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7655
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7653
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7653
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7647
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7647
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7640
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7640
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7631
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7631
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7631
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7631
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7619
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7619
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7614
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7614
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7614
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7614
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7612
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7612
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 2 0.7590
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 2 0.7590
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7577
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7577
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7569
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7569
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7563
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7563
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7560
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7560
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7549
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7549
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7534
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7534
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7450
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7450
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7335
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7335
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7294
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7294
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7292
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7292
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7252
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7252
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7224
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7224
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7223
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7223
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7155
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7155
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7148
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7148
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7143
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7143
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 2 0.7058
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 2 0.7058

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