2-[2-(4-Hydroxy-4-methylpentyl)cyclopropyl]acetic acid

Details

• Internal ID: 4ed2321b-5b5b-4eb1-8c2e-ec6b68bcce15
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2-[2-(4-hydroxy-4-methylpentyl)cyclopropyl]acetic acid
• SMILES (Canonical): CC(C)(CCCC1CC1CC(=O)O)O
• SMILES (Isomeric): CC(C)(CCCC1CC1CC(=O)O)O
• InChI: InChI=1S/C11H20O3/c1-11(2,14)5-3-4-8-6-9(8)7-10(12)13/h8-9,14H,3-7H2,1-2H3,(H,12,13)
• InChI Key: PBXVPNFFTUVJNS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₃
• Molecular Weight: 200.27 g/mol
• Exact Mass: 200.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9818	98.18%
Caco-2	+	0.7721	77.21%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8849	88.49%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.9254	92.54%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9374	93.74%
P-glycoprotein inhibitior	-	0.9683	96.83%
P-glycoprotein substrate	-	0.7392	73.92%
CYP3A4 substrate	-	0.5798	57.98%
CYP2C9 substrate	+	0.6464	64.64%
CYP2D6 substrate	-	0.8900	89.00%
CYP3A4 inhibition	-	0.8944	89.44%
CYP2C9 inhibition	-	0.8229	82.29%
CYP2C19 inhibition	-	0.9389	93.89%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	-	0.7820	78.20%
CYP2C8 inhibition	-	0.9392	93.92%
CYP inhibitory promiscuity	-	0.9567	95.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8215	82.15%
Carcinogenicity (trinary)	Non-required	0.7125	71.25%
Eye corrosion	-	0.9030	90.30%
Eye irritation	-	0.4793	47.93%
Skin irritation	-	0.6322	63.22%
Skin corrosion	-	0.9666	96.66%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7411	74.11%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5674	56.74%
skin sensitisation	+	0.7213	72.13%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6056	60.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7251	72.51%
Acute Oral Toxicity (c)	III	0.6864	68.64%
Estrogen receptor binding	-	0.8243	82.43%
Androgen receptor binding	-	0.7547	75.47%
Thyroid receptor binding	+	0.5291	52.91%
Glucocorticoid receptor binding	-	0.6126	61.26%
Aromatase binding	-	0.8545	85.45%
PPAR gamma	-	0.7125	71.25%
Honey bee toxicity	-	0.9671	96.71%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9545	95.45%

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	96.21%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.88%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.84%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.54%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.54%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.78%	99.17%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.74%	85.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.19%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163112170
• LOTUS: LTS0031967
• wikiData: Q105205524