Norbornane, 2-isobutyl-

Details

• Internal ID: 3faa190f-35c1-4c06-8313-b286ea368b47
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2-(2-methylpropyl)bicyclo[2.2.1]heptane
• SMILES (Canonical): CC(C)CC1CC2CCC1C2
• SMILES (Isomeric): CC(C)CC1CC2CCC1C2
• InChI: InChI=1S/C11H20/c1-8(2)5-11-7-9-3-4-10(11)6-9/h8-11H,3-7H2,1-2H3
• InChI Key: FUYHDFCORAHYRE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀
• Molecular Weight: 152.28 g/mol
• Exact Mass: 152.156500638 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.47
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 2-Isobutylnorbornane
• 2-(2-methylpropyl)bicyclo[2.2.1]heptane
• 18127-14-5
• FUYHDFCORAHYRE-UHFFFAOYSA-N
• 2-Isobutylbicyclo[2.2.1]heptane #
• Bicyclo[2.2.1]heptane, 2-(2-methylpropyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.7750	77.50%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.6899	68.99%
OATP2B1 inhibitior	-	0.8444	84.44%
OATP1B1 inhibitior	+	0.9526	95.26%
OATP1B3 inhibitior	+	0.9543	95.43%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9607	96.07%
P-glycoprotein inhibitior	-	0.9651	96.51%
P-glycoprotein substrate	-	0.7625	76.25%
CYP3A4 substrate	-	0.6125	61.25%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.7364	73.64%
CYP3A4 inhibition	-	0.9760	97.60%
CYP2C9 inhibition	-	0.9150	91.50%
CYP2C19 inhibition	-	0.9210	92.10%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	-	0.7605	76.05%
CYP2C8 inhibition	-	0.9671	96.71%
CYP inhibitory promiscuity	-	0.8483	84.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.4966	49.66%
Eye corrosion	+	0.8810	88.10%
Eye irritation	+	0.9559	95.59%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9882	98.82%
Ames mutagenesis	-	0.8428	84.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.6300	63.00%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	+	0.9293	92.93%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.7245	72.45%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6129	61.29%
Acute Oral Toxicity (c)	IV	0.5428	54.28%
Estrogen receptor binding	-	0.8926	89.26%
Androgen receptor binding	-	0.7714	77.14%
Thyroid receptor binding	-	0.7551	75.51%
Glucocorticoid receptor binding	-	0.8105	81.05%
Aromatase binding	-	0.7580	75.80%
PPAR gamma	-	0.9268	92.68%
Honey bee toxicity	-	0.8493	84.93%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9769	97.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.60%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.02%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.68%	97.23%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.13%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	90.76%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.41%	97.09%
CHEMBL3837	P07711	Cathepsin L	83.96%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.77%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.75%	98.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.91%	96.47%
CHEMBL2996	Q05655	Protein kinase C delta	81.82%	97.79%
CHEMBL2581	P07339	Cathepsin D	81.15%	98.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.22%	85.31%

Plants that contains it

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

Cross-Links

• PubChem: 565405
• NPASS: NPC8236
• LOTUS: LTS0179785
• wikiData: Q105002165