2-Methoxy-1-propanol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	45733753-b218-4342-8e7c-6829a9780add
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
IUPAC Name	2-methoxypropan-1-ol
SMILES (Canonical)	CC(CO)OC
SMILES (Isomeric)	CC(CO)OC
InChI	InChI=1S/C4H10O2/c1-4(3-5)6-2/h4-5H,3H2,1-2H3
InChI Key	YTTFFPATQICAQN-UHFFFAOYSA-N
Popularity	49 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)	29.50 Å²
XlogP	-0.20
Atomic LogP (AlogP)	0.01
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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2-METHOXY-1-PROPANOL

1589-47-5

1-Propanol, 2-methoxy-

2-Methoxypropanol

18B570XOYF

MFCD00126948

EINECS 216-455-5

UNII-18B570XOYF

MFCD01632586

MFCD01632593

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9819	98.19%
Caco-2	+	0.5162	51.62%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6895	68.95%
OATP2B1 inhibitior	-	0.8653	86.53%
OATP1B1 inhibitior	+	0.9511	95.11%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9373	93.73%
P-glycoprotein inhibitior	-	0.9851	98.51%
P-glycoprotein substrate	-	0.9719	97.19%
CYP3A4 substrate	-	0.7616	76.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7761	77.61%
CYP3A4 inhibition	-	0.9640	96.40%
CYP2C9 inhibition	-	0.9605	96.05%
CYP2C19 inhibition	-	0.8778	87.78%
CYP2D6 inhibition	-	0.9421	94.21%
CYP1A2 inhibition	-	0.8201	82.01%
CYP2C8 inhibition	-	0.9952	99.52%
CYP inhibitory promiscuity	-	0.9589	95.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5717	57.17%
Carcinogenicity (trinary)	Non-required	0.7788	77.88%
Eye corrosion	+	0.8189	81.89%
Eye irritation	+	0.9234	92.34%
Skin irritation	-	0.5537	55.37%
Skin corrosion	-	0.9896	98.96%
Ames mutagenesis	-	0.8383	83.83%
Human Ether-a-go-go-Related Gene inhibition	-	0.7331	73.31%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5270	52.70%
skin sensitisation	+	0.5676	56.76%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5410	54.10%
Acute Oral Toxicity (c)	III	0.5494	54.94%
Estrogen receptor binding	-	0.9164	91.64%
Androgen receptor binding	-	0.9099	90.99%
Thyroid receptor binding	-	0.8781	87.81%
Glucocorticoid receptor binding	-	0.9266	92.66%
Aromatase binding	-	0.9002	90.02%
PPAR gamma	-	0.9036	90.36%
Honey bee toxicity	-	0.9186	91.86%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.9600	96.00%
Fish aquatic toxicity	-	0.9580	95.80%

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	93.25%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	89.12%	87.45%
CHEMBL2581	P07339	Cathepsin D	84.81%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.94%	94.45%

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.

Celastrus orbiculatus

Diospyros kaki

Eschscholzia californica

Ginkgo biloba

Hemerocallis fulva var. angustifolia

Hibiscus syriacus

Hippophae rhamnoides