Hexahydro-alpha-methyl-1H-azepine-1-ethanol

Details

Top
Internal ID e8773366-e12f-44dc-9750-9633602fed9c
Taxonomy Organoheterocyclic compounds > Azepanes
IUPAC Name 1-(azepan-1-yl)propan-2-ol
SMILES (Canonical) CC(CN1CCCCCC1)O
SMILES (Isomeric) CC(CN1CCCCCC1)O
InChI InChI=1S/C9H19NO/c1-9(11)8-10-6-4-2-3-5-7-10/h9,11H,2-8H2,1H3
InChI Key RHULHUMGLDCWCP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C9H19NO
Molecular Weight 157.25 g/mol
Exact Mass 157.146664230 g/mol
Topological Polar Surface Area (TPSA) 23.50 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.24
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

Top
77883-50-2
Hexahydro-alpha-methyl-1H-azepine-1-ethanol
EINECS 278-781-4
1-Azepan-1-Yl-Propan-2-Ol
NSC163331
SCHEMBL23163258
DTXSID601279395
AKOS010107417
NSC 163331
NSC-163331
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Hexahydro-alpha-methyl-1H-azepine-1-ethanol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8771 87.71%
Caco-2 + 0.8738 87.38%
Blood Brain Barrier + 0.8815 88.15%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.6863 68.63%
OATP2B1 inhibitior - 0.8542 85.42%
OATP1B1 inhibitior + 0.9726 97.26%
OATP1B3 inhibitior + 0.9471 94.71%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior - 0.9029 90.29%
P-glycoprotein inhibitior - 0.9796 97.96%
P-glycoprotein substrate - 0.9235 92.35%
CYP3A4 substrate - 0.7607 76.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.6326 63.26%
CYP3A4 inhibition - 0.9340 93.40%
CYP2C9 inhibition - 0.9484 94.84%
CYP2C19 inhibition - 0.9110 91.10%
CYP2D6 inhibition - 0.6525 65.25%
CYP1A2 inhibition - 0.9355 93.55%
CYP2C8 inhibition - 0.9979 99.79%
CYP inhibitory promiscuity - 0.9742 97.42%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5781 57.81%
Eye corrosion + 0.7608 76.08%
Eye irritation + 0.9396 93.96%
Skin irritation + 0.6855 68.55%
Skin corrosion + 0.9434 94.34%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7294 72.94%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.7994 79.94%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity - 0.6414 64.14%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7882 78.82%
Acute Oral Toxicity (c) III 0.7338 73.38%
Estrogen receptor binding - 0.9590 95.90%
Androgen receptor binding - 0.9365 93.65%
Thyroid receptor binding - 0.8188 81.88%
Glucocorticoid receptor binding - 0.8385 83.85%
Aromatase binding - 0.8617 86.17%
PPAR gamma - 0.9180 91.80%
Honey bee toxicity - 0.9858 98.58%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.9500 95.00%
Fish aquatic toxicity - 0.9694 96.94%

Targets

Top

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.60% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.50% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.60% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.68% 97.25%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 91.29% 95.34%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.66% 93.10%
CHEMBL237 P41145 Kappa opioid receptor 89.70% 98.10%
CHEMBL4040 P28482 MAP kinase ERK2 88.14% 83.82%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.81% 90.71%

Plants that contains it

Top
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.
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera

Cross-Links

Top
PubChem 99002
NPASS NPC290333