1-[1-[2-(2-Hydroxypropoxy)propoxy]propan-2-yloxy]propan-2-ol

Details

• Internal ID: c1f8dc8d-e113-4d85-bbab-cb41fa0f87c0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 1-[1-[2-(2-hydroxypropoxy)propoxy]propan-2-yloxy]propan-2-ol
• SMILES (Canonical): CC(COC(C)COCC(C)OCC(C)O)O
• SMILES (Isomeric): CC(COC(C)COCC(C)OCC(C)O)O
• InChI: InChI=1S/C12H26O5/c1-9(13)5-16-11(3)7-15-8-12(4)17-6-10(2)14/h9-14H,5-8H2,1-4H3
• InChI Key: QREZHESEHKUGLT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₆O₅
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.17802393 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.57
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9178	91.78%
Caco-2	+	0.7912	79.12%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6420	64.20%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.9509	95.09%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9817	98.17%
P-glycoprotein inhibitior	-	0.8866	88.66%
P-glycoprotein substrate	-	0.9517	95.17%
CYP3A4 substrate	-	0.6942	69.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7260	72.60%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.9357	93.57%
CYP2C19 inhibition	-	0.8991	89.91%
CYP2D6 inhibition	-	0.9328	93.28%
CYP1A2 inhibition	-	0.9214	92.14%
CYP2C8 inhibition	-	0.9906	99.06%
CYP inhibitory promiscuity	-	0.9592	95.92%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6617	66.17%
Carcinogenicity (trinary)	Non-required	0.7437	74.37%
Eye corrosion	-	0.8164	81.64%
Eye irritation	+	0.8047	80.47%
Skin irritation	-	0.8989	89.89%
Skin corrosion	-	0.9870	98.70%
Ames mutagenesis	-	0.7891	78.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.6912	69.12%
Micronuclear	-	0.9326	93.26%
Hepatotoxicity	-	0.5190	51.90%
skin sensitisation	+	0.5317	53.17%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5091	50.91%
Acute Oral Toxicity (c)	III	0.7710	77.10%
Estrogen receptor binding	-	0.6322	63.22%
Androgen receptor binding	-	0.8229	82.29%
Thyroid receptor binding	+	0.6502	65.02%
Glucocorticoid receptor binding	-	0.6494	64.94%
Aromatase binding	-	0.6272	62.72%
PPAR gamma	-	0.6872	68.72%
Honey bee toxicity	-	0.9008	90.08%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.6998	69.98%

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	94.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.74%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.32%	85.14%
CHEMBL2885	P07451	Carbonic anhydrase III	84.60%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	83.37%	94.73%

Plants that contains it

• Carissa spinarum

Cross-Links

• PubChem: 14694567
• LOTUS: LTS0172610
• wikiData: Q105226260