2-Methyl-1,3-propanediol

Details

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Internal ID c8eabb1e-08be-4454-a324-a0f459a832fc
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
IUPAC Name 2-methylpropane-1,3-diol
SMILES (Canonical) CC(CO)CO
SMILES (Isomeric) CC(CO)CO
InChI InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3
InChI Key QWGRWMMWNDWRQN-UHFFFAOYSA-N
Popularity 139 references in papers

Physical and Chemical Properties

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Molecular Formula C4H10O2
Molecular Weight 90.12 g/mol
Exact Mass 90.068079557 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.39
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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2163-42-0
2-Methylpropane-1,3-diol
1,3-Propanediol, 2-methyl-
methylpropanediol
1,3-Dihydroxy-2-methylpropane
N8F53B3R4R
DTXSID3029231
Propane-1,3-diol, 2-methyl-
MP diol glycol
methyl propanediol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2-Methyl-1,3-propanediol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9235 92.35%
Caco-2 - 0.5127 51.27%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.5754 57.54%
OATP2B1 inhibitior - 0.8513 85.13%
OATP1B1 inhibitior + 0.9695 96.95%
OATP1B3 inhibitior + 0.9552 95.52%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9352 93.52%
P-glycoprotein inhibitior - 0.9861 98.61%
P-glycoprotein substrate - 0.9856 98.56%
CYP3A4 substrate - 0.8210 82.10%
CYP2C9 substrate - 0.8169 81.69%
CYP2D6 substrate - 0.7784 77.84%
CYP3A4 inhibition - 0.9602 96.02%
CYP2C9 inhibition - 0.9309 93.09%
CYP2C19 inhibition - 0.8979 89.79%
CYP2D6 inhibition - 0.9465 94.65%
CYP1A2 inhibition - 0.6830 68.30%
CYP2C8 inhibition - 0.9987 99.87%
CYP inhibitory promiscuity - 0.9325 93.25%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.5984 59.84%
Eye corrosion + 0.9082 90.82%
Eye irritation + 0.9747 97.47%
Skin irritation + 0.5431 54.31%
Skin corrosion - 0.8871 88.71%
Ames mutagenesis - 0.9683 96.83%
Human Ether-a-go-go-Related Gene inhibition - 0.7423 74.23%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.9398 93.98%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.8778 87.78%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.5455 54.55%
Acute Oral Toxicity (c) III 0.4408 44.08%
Estrogen receptor binding - 0.9464 94.64%
Androgen receptor binding - 0.9438 94.38%
Thyroid receptor binding - 0.8581 85.81%
Glucocorticoid receptor binding - 0.9061 90.61%
Aromatase binding - 0.8476 84.76%
PPAR gamma - 0.8934 89.34%
Honey bee toxicity - 0.9886 98.86%
Biodegradation + 0.8250 82.50%
Crustacea aquatic toxicity - 0.9500 95.00%
Fish aquatic toxicity - 0.8690 86.90%

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 89.68% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 87.13% 87.45%
CHEMBL2581 P07339 Cathepsin D 85.42% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.13% 97.29%

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.
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera

Cross-Links

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PubChem 75103
NPASS NPC87529