2-Methyl-1,3-propanediol

Details

• 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

• 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

• 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
• 1,3-isobutanediol
• 2-methypropan-1,3-diol
• 2-methyl-1,3-propandiol
• 2-methylpropan-1,3-diol
• UNII-N8F53B3R4R
• 2-methyl-propane-1,3-diol
• DTXCID609231
• .BETA.-HYDROXYISOBUTANOL
• METHYLPROPANEDIOL [INCI]
• CHEMBL3183047
• HSDB 7267
• QWGRWMMWNDWRQN-UHFFFAOYSA-
• 2-Methyl-1,3-propanediol, 99%
• Tox21_200047
• MFCD00082586
• AKOS015856381
• SB83782
• NCGC00248505-01
• NCGC00257601-01
• CAS-2163-42-0
• CS-0021060
• FT-0612887
• M1114
• 1,3-PROPANEDIOL, 2-METHYL- [HSDB]
• EN300-85197
• D71170
• Q27284705
• F0001-0772
• InChI=1/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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

• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera

Cross-Links

• PubChem: 75103
• NPASS: NPC87529