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5-(2-Hydroxypropyl)-hygrine

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 aacf9b4c-7336-42fd-9d63-dc1110d9cae6
Taxonomy Alkaloids and derivatives
IUPAC Name 1-[5-(2-hydroxypropyl)-1-methylpyrrolidin-2-yl]propan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H21NO2/c1-8(13)6-10-4-5-11(12(10)3)7-9(2)14/h8,10-11,13H,4-7H2,1-3H3
InChI Key UBTBXKBPQCPOTA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H21NO2
Molecular Weight 199.29 g/mol
Exact Mass 199.157228913 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.20
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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UBTBXKBPQCPOTA-UHFFFAOYSA-N

2D Structure

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2D Structure of 5-(2-Hydroxypropyl)-hygrine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9671 96.71%
Caco-2 + 0.8173 81.73%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5253 52.53%
OATP2B1 inhibitior - 0.8449 84.49%
OATP1B1 inhibitior + 0.9632 96.32%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior - 0.9006 90.06%
P-glycoprotein inhibitior - 0.9575 95.75%
P-glycoprotein substrate - 0.8417 84.17%
CYP3A4 substrate - 0.6127 61.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5000 50.00%
CYP3A4 inhibition - 0.8831 88.31%
CYP2C9 inhibition - 0.8973 89.73%
CYP2C19 inhibition - 0.8717 87.17%
CYP2D6 inhibition - 0.7731 77.31%
CYP1A2 inhibition - 0.6350 63.50%
CYP2C8 inhibition - 0.9911 99.11%
CYP inhibitory promiscuity - 0.9679 96.79%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6457 64.57%
Eye corrosion - 0.9395 93.95%
Eye irritation + 0.6092 60.92%
Skin irritation - 0.6775 67.75%
Skin corrosion - 0.7241 72.41%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6848 68.48%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5431 54.31%
skin sensitisation - 0.8545 85.45%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.5966 59.66%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6959 69.59%
Acute Oral Toxicity (c) III 0.6451 64.51%
Estrogen receptor binding - 0.8784 87.84%
Androgen receptor binding - 0.8078 80.78%
Thyroid receptor binding - 0.6825 68.25%
Glucocorticoid receptor binding - 0.8249 82.49%
Aromatase binding - 0.8149 81.49%
PPAR gamma - 0.8461 84.61%
Honey bee toxicity - 0.9433 94.33%
Biodegradation + 0.6500 65.00%
Crustacea aquatic toxicity - 0.8600 86.00%
Fish aquatic toxicity - 0.7654 76.54%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.49% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.07% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.94% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.99% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.17% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.75% 96.47%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.09% 95.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.11% 98.46%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.49% 98.33%

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 86063281
LOTUS LTS0190068
wikiData Q105269635