1-dodecanol - Compound Card

1-dodecanol

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1-dodecanol

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Fatty Ketone
Canonical Smiles CCCCCCCCCCCCO
InChI InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
InChIKey LQZZUXJYWNFBMV-UHFFFAOYSA-N
Formula C12H26O
HBA 1
HBD 1
MW 186.34
Rotatable Bonds 10
TPSA 20.23
LogP 3.9
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 13
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 186.2
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Acanthospermum hispidum Asteraceae Plantae 182999

Showing of synonyms

  • Mihigo SO, Masesane IB, et al. (2015). Preliminary GC-MS Profiling and Anti-bacterial activity Investigation of Tridax procumbensLinn. (Asteraceae). International Journal of Chemistry and Aquatic Sciences, 2015, 1(1), 55-64. [View]
Pubchem: 8193
Kegg Ligand: C02277
Chebi: 28878
Nmrshiftdb2: 60019227
Metabolights: MTBLC28878
Drugbank: DB06894
Pdb Ligand: 1DO
CPRiL: 40763

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.63
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.39
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.4

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.21
Plasma Protein Binding
26.38
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-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
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.26
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
2.02
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.09
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.12
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
4.93
Rat (Acute)
1.3
Rat (Chronic Oral)
2.12
Fathead Minnow
3.79
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
264.8
Hydration Free Energy
-2.74
Log(D) at pH=7.4
3.91
Log(P)
5.06
Log S
-4.86
Log(Vapor Pressure)
-2.83
Melting Point
31.0
pKa Acid
11.94
pKa Basic
6.87
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7547
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7473
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7358
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7310
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7292
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 2 0.7252
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 2 0.7199
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7126
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7089
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 2 0.6964
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.6879
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.6846
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.6658
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.6447
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.6377
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.6271
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.6195
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.6138
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.6081
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.6051
Ferrichrome outer membrane transporter/phage receptor P06971 FHUA_ECOLI Escherichia coli 2 0.5987
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.5981
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.5977
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 2 0.5967
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.5957
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.5952
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.5950
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.5946
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.5945
Cholesterol 24-hydroxylase Q9Y6A2 CP46A_HUMAN Homo sapiens 2 0.5941
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.5934
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 2 0.5934
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.5926
Envelope glycoprotein gp160 Q0ED31 Q0ED31_9HIV1 Human immunodeficiency virus 1 2 0.5913
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.5912
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.5905
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.5903
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.5895
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.5893
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.5886
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.5872
Chitinase Q54276 Q54276_SERMA Serratia marcescens 2 0.5868
Beta-2 adrenergic receptor P07550 ADRB2_HUMAN Homo sapiens 2 0.5864
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.5863
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 2 0.5862
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.5861
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.5858
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.5851
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 2 0.5845
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.5845
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.5842
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.5840
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 2 0.5831
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.5826
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.5820
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.5802
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.5800
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.5783
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.5773
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.5771
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.5767
Raucaffricine-O-beta-D-glucosidase Q9SPP9 RG1_RAUSE Rauvolfia serpentina 2 0.5761
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 2 0.5749
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.5726
Estrogen receptor P03372 ESR1_HUMAN Homo sapiens 2 0.5726
Carbonic anhydrase 12 O43570 CAH12_HUMAN Homo sapiens 2 0.5721
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.5720
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.5720
Ferric enterobactin-binding periplasmic protein FepB P0AEL6 FEPB_ECOLI Escherichia coli 2 0.5709
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 1 0.5705
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.5702
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.5701
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.5699
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.5698
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.5690
Bifunctional dihydrofolate reductase-thymidylate synthase P13922 DRTS_PLAFK Plasmodium falciparum 2 0.5681
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.5668
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.5655
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.5652
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.5640
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.5620
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.5613
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.5602
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.5592
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.5575
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.5562
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.5557
Pteridine reductase O76290 O76290_TRYBB Trypanosoma brucei brucei 2 0.5557
Regulatory protein SdiA P07026 SDIA_ECOLI Escherichia coli 2 0.5543
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.5539
Fumarate reductase subunit D P0A8Q3 FRDD_ECOLI Escherichia coli 2 0.5520
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 2 0.5504
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 2 0.5490
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.5483
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.5457
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.5456
17-beta-hydroxysteroid dehydrogenase 14 Q9BPX1 DHB14_HUMAN Homo sapiens 2 0.5420
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.5415
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.5406
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.5397
Chloramphenicol acetyltransferase P62577 CAT_ECOLX Escherichia coli 2 0.5392
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.5391
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 1 0.5376
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.5363
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.5360
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.5342
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.5319
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.5312
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.5309
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.5300
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.5274
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.5269
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.5261
D(3) dopamine receptor P35462 DRD3_HUMAN Homo sapiens 2 0.5257
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.5251
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.5242
Sulfotransferase 1A1 P50225 ST1A1_HUMAN Homo sapiens 2 0.5216
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 1 0.5198
N-acyl-aromatic-L-amino acid amidohydrolase (carboxylate-forming) Q91XE4 ACY3_MOUSE Mus musculus 1 0.5184
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.5168
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.5165
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 2 0.5142
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 2 0.5123
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 1 0.5120
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.5105
Alanine aminotransferase Q9P9M8 Q9P9M8_9EURY Pyrococcus furiosus 1 0.5102
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.5101
diphosphomevalonate decarboxylase Q9FD73 Q9FD73_STAEP Staphylococcus epidermidis 1 0.5083
Dihydroorotate dehydrogenase (quinone), mitochondrial Q08210 PYRD_PLAF7 Plasmodium falciparum 2 0.5081
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.5080
Avidin P02701 AVID_CHICK Gallus gallus 2 0.5066
Very long-chain specific acyl-CoA dehydrogenase, mitochondrial P49748 ACADV_HUMAN Homo sapiens 2 0.5063
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 1 0.5044
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.5041
Nitroreductase domain-containing protein Q8DW21 Q8DW21_STRMU Streptococcus mutans serotype c 2 0.5040
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.5034
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 1 0.5034
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 2 0.5031
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 2 0.5027
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.5026
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.5021
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 1 0.5011
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 1 0.5011
Geranyl diphosphate synthase large subunit Q9SBR3 Q9SBR3_MENPI Mentha piperita 2 0.5004
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.5002

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