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Lzwjlkslnysqfc-arfhvfglsa-

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d8ce6b18-d698-4724-8230-610536fc5b68
Taxonomy Organoheterocyclic compounds > Pyridopyrimidines
IUPAC Name (2S,7S,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecane
SMILES (Canonical) CCCCCC1CC2CCCCN2C3N1CCC3
SMILES (Isomeric) CCCCC[C@H]1C[C@H]2CCCCN2[C@@H]3N1CCC3
InChI InChI=1S/C16H30N2/c1-2-3-4-8-14-13-15-9-5-6-11-17(15)16-10-7-12-18(14)16/h14-16H,2-13H2,1H3/t14-,15+,16+/m0/s1
InChI Key LZWJLKSLNYSQFC-ARFHVFGLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C16H30N2
Molecular Weight 250.42 g/mol
Exact Mass 250.240898965 g/mol
Topological Polar Surface Area (TPSA) 6.50 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.62
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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InChI=1/C16H30N2/c1-2-3-4-8-14-13-15-9-5-6-11-17(15)16-10-7-12-18(14)16/h14-16H,2-13H2,1H3/t14-,15+,16+/m0/s1

2D Structure

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2D Structure of Lzwjlkslnysqfc-arfhvfglsa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 + 0.8118 81.18%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Lysosomes 0.4742 47.42%
OATP2B1 inhibitior - 0.8550 85.50%
OATP1B1 inhibitior + 0.9006 90.06%
OATP1B3 inhibitior + 0.9469 94.69%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior - 0.5155 51.55%
P-glycoprotein inhibitior - 0.9453 94.53%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.5096 50.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7040 70.40%
CYP3A4 inhibition - 0.9798 97.98%
CYP2C9 inhibition - 0.8095 80.95%
CYP2C19 inhibition - 0.7711 77.11%
CYP2D6 inhibition - 0.7507 75.07%
CYP1A2 inhibition - 0.5162 51.62%
CYP2C8 inhibition - 0.8325 83.25%
CYP inhibitory promiscuity - 0.6279 62.79%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6645 66.45%
Eye corrosion - 0.8562 85.62%
Eye irritation + 0.8495 84.95%
Skin irritation - 0.6512 65.12%
Skin corrosion - 0.5151 51.51%
Ames mutagenesis - 0.7737 77.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6569 65.69%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5256 52.56%
skin sensitisation - 0.8830 88.30%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6875 68.75%
Acute Oral Toxicity (c) III 0.5658 56.58%
Estrogen receptor binding - 0.8084 80.84%
Androgen receptor binding - 0.5905 59.05%
Thyroid receptor binding - 0.5941 59.41%
Glucocorticoid receptor binding - 0.7529 75.29%
Aromatase binding - 0.8810 88.10%
PPAR gamma - 0.8811 88.11%
Honey bee toxicity - 0.9692 96.92%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity + 0.5982 59.82%
Fish aquatic toxicity + 0.7830 78.30%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.47% 97.25%
CHEMBL1978 P11511 Cytochrome P450 19A1 96.87% 91.76%
CHEMBL2581 P07339 Cathepsin D 95.51% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.46% 95.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 94.05% 91.81%
CHEMBL5203 P33316 dUTP pyrophosphatase 93.42% 99.18%
CHEMBL240 Q12809 HERG 92.91% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.46% 96.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.45% 95.50%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 91.20% 90.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.79% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.46% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.27% 98.33%
CHEMBL230 P35354 Cyclooxygenase-2 87.92% 89.63%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.68% 93.56%
CHEMBL1968 P07099 Epoxide hydrolase 1 86.05% 98.57%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.88% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.68% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.30% 90.24%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.02% 92.86%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.98% 95.34%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.36% 82.38%
CHEMBL238 Q01959 Dopamine transporter 84.33% 95.88%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.80% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.47% 82.69%
CHEMBL228 P31645 Serotonin transporter 83.29% 95.51%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.93% 96.00%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 81.41% 95.27%
CHEMBL2916 O14746 Telomerase reverse transcriptase 81.18% 90.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.80% 97.64%
CHEMBL4644 P41968 Melanocortin receptor 3 80.09% 99.52%
CHEMBL3105 P09874 Poly [ADP-ribose] polymerase-1 80.02% 93.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 10890345
LOTUS LTS0146216
wikiData Q105160173