PlantaeDB Logo
Login Sign-up

2-Dechlorohalomon

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

Top
Internal ID cad31503-2ba3-4f54-9d36-0669a5f75525
Taxonomy Organohalogen compounds > Organochlorides
IUPAC Name (3S,6R)-6-bromo-3-(bromomethyl)-3,7-dichloro-7-methyloct-1-ene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H16Br2Cl2/c1-4-10(14,7-11)6-5-8(12)9(2,3)13/h4,8H,1,5-7H2,2-3H3/t8-,10-/m1/s1
InChI Key OGRGXGGBTRUIDS-PSASIEDQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C10H16Br2Cl2
Molecular Weight 366.94 g/mol
Exact Mass 365.89753 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.11
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

Top
NSC692989
CHEMBL139528
NSC-692989

2D Structure

Top
2D Structure of 2-Dechlorohalomon

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9859 98.59%
Caco-2 + 0.5585 55.85%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Lysosomes 0.5604 56.04%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.9193 91.93%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.8252 82.52%
P-glycoprotein inhibitior - 0.9453 94.53%
P-glycoprotein substrate - 0.9138 91.38%
CYP3A4 substrate - 0.5335 53.35%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate - 0.7627 76.27%
CYP3A4 inhibition - 0.9077 90.77%
CYP2C9 inhibition - 0.8265 82.65%
CYP2C19 inhibition - 0.7326 73.26%
CYP2D6 inhibition - 0.8971 89.71%
CYP1A2 inhibition - 0.6552 65.52%
CYP2C8 inhibition - 0.9494 94.94%
CYP inhibitory promiscuity - 0.8184 81.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5353 53.53%
Carcinogenicity (trinary) Non-required 0.5643 56.43%
Eye corrosion + 0.7772 77.72%
Eye irritation - 0.9300 93.00%
Skin irritation + 0.6444 64.44%
Skin corrosion - 0.7927 79.27%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5076 50.76%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation + 0.8077 80.77%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.8333 83.33%
Mitochondrial toxicity - 0.6859 68.59%
Nephrotoxicity + 0.6361 63.61%
Acute Oral Toxicity (c) III 0.7327 73.27%
Estrogen receptor binding - 0.7927 79.27%
Androgen receptor binding - 0.7873 78.73%
Thyroid receptor binding - 0.7735 77.35%
Glucocorticoid receptor binding + 0.5709 57.09%
Aromatase binding - 0.6339 63.39%
PPAR gamma - 0.6326 63.26%
Honey bee toxicity - 0.5561 55.61%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9892 98.92%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.48% 97.25%
CHEMBL1907 P15144 Aminopeptidase N 89.92% 93.31%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.22% 89.34%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.73% 85.94%
CHEMBL2581 P07339 Cathepsin D 86.28% 98.95%
CHEMBL2885 P07451 Carbonic anhydrase III 86.18% 87.45%
CHEMBL3401 O75469 Pregnane X receptor 84.22% 94.73%
CHEMBL206 P03372 Estrogen receptor alpha 82.60% 97.64%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.89% 97.29%
CHEMBL240 Q12809 HERG 80.22% 89.76%

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.
There are no matching plants.

Cross-Links

Top
PubChem 392489
LOTUS LTS0159612
wikiData Q105191788