4,5-Dimethyl-2-pentadecyl-1,3-dioxolane

Details

• Internal ID: f3100b47-929c-4dfe-9ab3-b45fb5d74276
• Taxonomy: Organoheterocyclic compounds > Dioxolanes > 1,3-dioxolanes
• IUPAC Name: 4,5-dimethyl-2-pentadecyl-1,3-dioxolane
• SMILES (Canonical): CCCCCCCCCCCCCCCC1OC(C(O1)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC1OC(C(O1)C)C
• InChI: InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18(2)19(3)22-20/h18-20H,4-17H2,1-3H3
• InChI Key: HVZOKBODEROMSL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₄₀O₂
• Molecular Weight: 312.50 g/mol
• Exact Mass: 312.302830514 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 6.62
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

• 1,3-Dioxolane, 4,5-dimethyl-2-pentadecyl-
• 56599-61-2
• CHEBI:87384
• HVZOKBODEROMSL-UHFFFAOYSA-N
• DTXSID901016760
• 4,5-Dimethyl-2-pentadecyl-1,3-dioxolane #
• Q27159578

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.7850	78.50%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.3951	39.51%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9059	90.59%
OATP1B3 inhibitior	+	0.9295	92.95%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7478	74.78%
P-glycoprotein inhibitior	-	0.7391	73.91%
P-glycoprotein substrate	-	0.8364	83.64%
CYP3A4 substrate	-	0.6391	63.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7706	77.06%
CYP3A4 inhibition	-	0.8522	85.22%
CYP2C9 inhibition	-	0.8344	83.44%
CYP2C19 inhibition	-	0.7049	70.49%
CYP2D6 inhibition	-	0.9157	91.57%
CYP1A2 inhibition	-	0.6270	62.70%
CYP2C8 inhibition	-	0.9346	93.46%
CYP inhibitory promiscuity	-	0.7953	79.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5744	57.44%
Eye corrosion	-	0.7457	74.57%
Eye irritation	+	0.8054	80.54%
Skin irritation	-	0.5541	55.41%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5635	56.35%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5706	57.06%
skin sensitisation	-	0.5785	57.85%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5263	52.63%
Acute Oral Toxicity (c)	III	0.7496	74.96%
Estrogen receptor binding	-	0.7303	73.03%
Androgen receptor binding	-	0.7222	72.22%
Thyroid receptor binding	+	0.5708	57.08%
Glucocorticoid receptor binding	-	0.6982	69.82%
Aromatase binding	-	0.6512	65.12%
PPAR gamma	+	0.5178	51.78%
Honey bee toxicity	-	0.9775	97.75%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7508	75.08%
Fish aquatic toxicity	+	0.8393	83.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.05%	92.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.58%	97.25%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.89%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.02%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	87.64%	97.79%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	86.62%	90.24%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.13%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.72%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.54%	97.29%
CHEMBL230	P35354	Cyclooxygenase-2	83.39%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	83.00%	94.73%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 568153
• LOTUS: LTS0048931
• wikiData: Q27159578