(1R,3R)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid

Details

• Internal ID: 23d33039-b6ac-49ea-aeca-b08c56b0ee5b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: (1R,3R)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
• SMILES (Canonical): CC1CCC(C1(C)C)(C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@](C1(C)C)(C)C(=O)O
• InChI: InChI=1S/C10H18O2/c1-7-5-6-10(4,8(11)12)9(7,2)3/h7H,5-6H2,1-4H3,(H,11,12)/t7-,10+/m1/s1
• InChI Key: JDFOIACPOPEQLS-XCBNKYQSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (1R,3R)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
• 31147-56-5
• Q63409019

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.7236	72.36%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6012	60.12%
OATP2B1 inhibitior	-	0.8412	84.12%
OATP1B1 inhibitior	+	0.9593	95.93%
OATP1B3 inhibitior	+	0.8960	89.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9132	91.32%
P-glycoprotein inhibitior	-	0.9797	97.97%
P-glycoprotein substrate	-	0.9618	96.18%
CYP3A4 substrate	-	0.5500	55.00%
CYP2C9 substrate	+	0.6565	65.65%
CYP2D6 substrate	-	0.8950	89.50%
CYP3A4 inhibition	-	0.9473	94.73%
CYP2C9 inhibition	-	0.7941	79.41%
CYP2C19 inhibition	-	0.9316	93.16%
CYP2D6 inhibition	-	0.9520	95.20%
CYP1A2 inhibition	-	0.8355	83.55%
CYP2C8 inhibition	-	0.9735	97.35%
CYP inhibitory promiscuity	-	0.9634	96.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6310	63.10%
Eye corrosion	-	0.5590	55.90%
Eye irritation	+	0.6944	69.44%
Skin irritation	+	0.7098	70.98%
Skin corrosion	-	0.6272	62.72%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7302	73.02%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5515	55.15%
skin sensitisation	+	0.7077	70.77%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.4719	47.19%
Acute Oral Toxicity (c)	III	0.6833	68.33%
Estrogen receptor binding	-	0.8693	86.93%
Androgen receptor binding	-	0.7714	77.14%
Thyroid receptor binding	-	0.8617	86.17%
Glucocorticoid receptor binding	-	0.9533	95.33%
Aromatase binding	-	0.8751	87.51%
PPAR gamma	-	0.8687	86.87%
Honey bee toxicity	-	0.9734	97.34%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9332	93.32%

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	93.87%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.37%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.12%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.48%	96.38%

Plants that contains it

• Mentha arvensis
• Mentha canadensis

Cross-Links

• PubChem: 7054087
• NPASS: NPC43776