2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid

Details

• Internal ID: aacf34e1-81bd-475c-a77c-d571710df916
• Taxonomy: Organoheterocyclic compounds > Dioxolanes > 1,3-dioxolanes
• IUPAC Name: 2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid
• SMILES (Canonical): CC1C(OC(O1)C(C)(C)C)C(=O)O
• SMILES (Isomeric): CC1C(OC(O1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C9H16O4/c1-5-6(7(10)11)13-8(12-5)9(2,3)4/h5-6,8H,1-4H3,(H,10,11)
• InChI Key: RHLFXMKUIJIHOY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₄
• Molecular Weight: 188.22 g/mol
• Exact Mass: 188.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.25
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• RHLFXMKUIJIHOY-UHFFFAOYSA-N
• 2-tert-Butyl-5-methyl-1,3-dioxolane-4-carboxylic acid #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8975	89.75%
Caco-2	-	0.7574	75.74%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7659	76.59%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9769	97.69%
P-glycoprotein inhibitior	-	0.9394	93.94%
P-glycoprotein substrate	-	0.9841	98.41%
CYP3A4 substrate	-	0.6520	65.20%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.9132	91.32%
CYP3A4 inhibition	-	0.8803	88.03%
CYP2C9 inhibition	-	0.9354	93.54%
CYP2C19 inhibition	-	0.9473	94.73%
CYP2D6 inhibition	-	0.9598	95.98%
CYP1A2 inhibition	-	0.8646	86.46%
CYP2C8 inhibition	-	0.9613	96.13%
CYP inhibitory promiscuity	-	0.9189	91.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5434	54.34%
Eye corrosion	-	0.8172	81.72%
Eye irritation	+	0.6769	67.69%
Skin irritation	-	0.7246	72.46%
Skin corrosion	-	0.9324	93.24%
Ames mutagenesis	-	0.6347	63.47%
Human Ether-a-go-go-Related Gene inhibition	-	0.8107	81.07%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.7501	75.01%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6321	63.21%
Nephrotoxicity	+	0.4934	49.34%
Acute Oral Toxicity (c)	III	0.5659	56.59%
Estrogen receptor binding	+	0.6096	60.96%
Androgen receptor binding	-	0.7530	75.30%
Thyroid receptor binding	-	0.7192	71.92%
Glucocorticoid receptor binding	-	0.8056	80.56%
Aromatase binding	-	0.8157	81.57%
PPAR gamma	-	0.7234	72.34%
Honey bee toxicity	-	0.8717	87.17%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	87.17%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.78%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.71%	86.33%

Plants that contains it

• Taraxacum mongolicum

Cross-Links

• PubChem: 582907
• NPASS: NPC230584