2-Methyl-3-buten-1-ol

Details

Top
Internal ID 0220d387-351e-4de9-a800-f75ad49de7ff
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
IUPAC Name 2-methylbut-3-en-1-ol
SMILES (Canonical) CC(CO)C=C
SMILES (Isomeric) CC(CO)C=C
InChI InChI=1S/C5H10O/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3
InChI Key NVGOATMUHKIQQG-UHFFFAOYSA-N
Popularity 37 references in papers

Physical and Chemical Properties

Top
Molecular Formula C5H10O
Molecular Weight 86.13 g/mol
Exact Mass 86.073164938 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.80
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

Top
2-methylbut-3-en-1-ol
4516-90-9
3-Buten-1-ol, 2-methyl-
2-methyl-but-3-en-1-ol
2-methyl-3-butene-1-ol
1-hydroxy-2-methyl-3-butene
NVGOATMUHKIQQG-UHFFFAOYSA-
DTXSID00863410
CHEBI:165505
2-Methyl-3-buten-1-ol, 98%
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 2-Methyl-3-buten-1-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9856 98.56%
Caco-2 - 0.5437 54.37%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Lysosomes 0.5247 52.47%
OATP2B1 inhibitior - 0.8651 86.51%
OATP1B1 inhibitior + 0.9401 94.01%
OATP1B3 inhibitior + 0.9531 95.31%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9289 92.89%
P-glycoprotein inhibitior - 0.9844 98.44%
P-glycoprotein substrate - 0.9871 98.71%
CYP3A4 substrate - 0.7762 77.62%
CYP2C9 substrate - 0.6463 64.63%
CYP2D6 substrate - 0.7907 79.07%
CYP3A4 inhibition - 0.9264 92.64%
CYP2C9 inhibition - 0.9439 94.39%
CYP2C19 inhibition - 0.8783 87.83%
CYP2D6 inhibition - 0.9596 95.96%
CYP1A2 inhibition - 0.7390 73.90%
CYP2C8 inhibition - 0.9947 99.47%
CYP inhibitory promiscuity - 0.9143 91.43%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) + 0.5883 58.83%
Carcinogenicity (trinary) Non-required 0.6508 65.08%
Eye corrosion + 0.9836 98.36%
Eye irritation + 0.9702 97.02%
Skin irritation + 0.7918 79.18%
Skin corrosion - 0.6484 64.84%
Ames mutagenesis - 0.7883 78.83%
Human Ether-a-go-go-Related Gene inhibition - 0.8099 80.99%
Micronuclear - 0.8941 89.41%
Hepatotoxicity + 0.5640 56.40%
skin sensitisation + 0.5778 57.78%
Respiratory toxicity - 0.8667 86.67%
Reproductive toxicity - 0.9444 94.44%
Mitochondrial toxicity - 0.9625 96.25%
Nephrotoxicity + 0.5181 51.81%
Acute Oral Toxicity (c) III 0.5293 52.93%
Estrogen receptor binding - 0.9401 94.01%
Androgen receptor binding - 0.9297 92.97%
Thyroid receptor binding - 0.9097 90.97%
Glucocorticoid receptor binding - 0.8210 82.10%
Aromatase binding - 0.8860 88.60%
PPAR gamma - 0.8916 89.16%
Honey bee toxicity - 0.9331 93.31%
Biodegradation + 0.7750 77.50%
Crustacea aquatic toxicity - 0.9500 95.00%
Fish aquatic toxicity - 0.3781 37.81%

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
CHEMBL2885 P07451 Carbonic anhydrase III 89.66% 87.45%
CHEMBL2581 P07339 Cathepsin D 86.01% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.74% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.68% 97.29%
CHEMBL1977 P11473 Vitamin D receptor 80.45% 99.43%

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.
Artemisia judaica
Humulus lupulus
Nolina microcarpa

Cross-Links

Top
PubChem 94292
NPASS NPC307989
LOTUS LTS0103342
wikiData Q82854448