4-Methylazulene-1-carboxylic acid

Details

• Internal ID: 35e5fe72-68b9-4542-a713-deca9203b499
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Azulenes
• IUPAC Name: 4-methylazulene-1-carboxylic acid
• SMILES (Canonical): CC1=CC=CC=C2C1=CC=C2C(=O)O
• SMILES (Isomeric): CC1=CC=CC=C2C1=CC=C2C(=O)O
• InChI: InChI=1S/C12H10O2/c1-8-4-2-3-5-10-9(8)6-7-11(10)12(13)14/h2-7H,1H3,(H,13,14)
• InChI Key: GIIAQRGVDJDTLD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₂
• Molecular Weight: 186.21 g/mol
• Exact Mass: 186.068079557 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9620	96.20%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.9143	91.43%
Subcellular localzation	Mitochondria	0.4159	41.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9517	95.17%
OATP1B3 inhibitior	+	0.9625	96.25%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8148	81.48%
P-glycoprotein inhibitior	-	0.9656	96.56%
P-glycoprotein substrate	-	0.9587	95.87%
CYP3A4 substrate	-	0.7420	74.20%
CYP2C9 substrate	-	0.6360	63.60%
CYP2D6 substrate	-	0.8912	89.12%
CYP3A4 inhibition	-	0.9714	97.14%
CYP2C9 inhibition	-	0.9214	92.14%
CYP2C19 inhibition	-	0.9475	94.75%
CYP2D6 inhibition	-	0.9285	92.85%
CYP1A2 inhibition	+	0.5750	57.50%
CYP2C8 inhibition	-	0.7859	78.59%
CYP inhibitory promiscuity	-	0.9879	98.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6304	63.04%
Eye corrosion	+	0.7813	78.13%
Eye irritation	+	0.9967	99.67%
Skin irritation	+	0.8369	83.69%
Skin corrosion	+	0.7468	74.68%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8224	82.24%
Micronuclear	-	0.7042	70.42%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	-	0.5440	54.40%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5828	58.28%
Acute Oral Toxicity (c)	III	0.7621	76.21%
Estrogen receptor binding	-	0.6839	68.39%
Androgen receptor binding	-	0.5465	54.65%
Thyroid receptor binding	-	0.6940	69.40%
Glucocorticoid receptor binding	+	0.6019	60.19%
Aromatase binding	-	0.7256	72.56%
PPAR gamma	-	0.5311	53.11%
Honey bee toxicity	-	0.9895	98.95%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.8322	83.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.64%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.08%	90.24%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	87.00%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.68%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.70%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.17%	93.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	81.27%	95.71%
CHEMBL5028	O14672	ADAM10	81.14%	97.50%
CHEMBL2535	P11166	Glucose transporter	81.09%	98.75%
CHEMBL1907	P15144	Aminopeptidase N	80.62%	93.31%
CHEMBL4208	P20618	Proteasome component C5	80.52%	90.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.47%	93.56%

Plants that contains it

• Calypogeia azurea

Cross-Links

• PubChem: 92014708
• LOTUS: LTS0064566
• wikiData: Q105009003