2-[5-Methyl-2-(propan-2-yl)cyclohexyl]acetic acid

Details

• Internal ID: a9c27b9b-90dc-4b69-8cfb-e325b9039927
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid
• SMILES (Canonical): CC1CCC(C(C1)CC(=O)O)C(C)C
• SMILES (Isomeric): CC1CCC(C(C1)CC(=O)O)C(C)C
• InChI: InChI=1S/C12H22O2/c1-8(2)11-5-4-9(3)6-10(11)7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)
• InChI Key: BWILOKXTGAEHCY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₂
• Molecular Weight: 198.30 g/mol
• Exact Mass: 198.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• SCHEMBL457824
• EN300-1602645
• 2-[5-methyl-2-(propan-2-yl)cyclohexyl]acetic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.7725	77.25%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6850	68.50%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.9451	94.51%
OATP1B3 inhibitior	+	0.8925	89.25%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9448	94.48%
P-glycoprotein inhibitior	-	0.9757	97.57%
P-glycoprotein substrate	-	0.8635	86.35%
CYP3A4 substrate	-	0.6499	64.99%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9455	94.55%
CYP2C9 inhibition	-	0.9126	91.26%
CYP2C19 inhibition	-	0.9643	96.43%
CYP2D6 inhibition	-	0.9512	95.12%
CYP1A2 inhibition	-	0.7775	77.75%
CYP2C8 inhibition	-	0.9916	99.16%
CYP inhibitory promiscuity	-	0.9626	96.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7615	76.15%
Carcinogenicity (trinary)	Non-required	0.7679	76.79%
Eye corrosion	-	0.6565	65.65%
Eye irritation	+	0.9548	95.48%
Skin irritation	+	0.5960	59.60%
Skin corrosion	-	0.9606	96.06%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7201	72.01%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7427	74.27%
skin sensitisation	+	0.8093	80.93%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5717	57.17%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7799	77.99%
Acute Oral Toxicity (c)	III	0.7282	72.82%
Estrogen receptor binding	-	0.8666	86.66%
Androgen receptor binding	-	0.5528	55.28%
Thyroid receptor binding	-	0.6984	69.84%
Glucocorticoid receptor binding	-	0.5970	59.70%
Aromatase binding	-	0.8826	88.26%
PPAR gamma	-	0.8798	87.98%
Honey bee toxicity	-	0.9661	96.61%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9742	97.42%

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	97.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.92%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.97%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.78%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.28%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.58%	97.09%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	84.03%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	83.17%	91.19%

Plants that contains it

• Mentha aquatica
• Mentha longifolia
• Minthostachys mollis

Cross-Links

• PubChem: 19913496
• LOTUS: LTS0006995
• wikiData: Q104947261