2,4,5,6-Tetramethylbenzene-1,3-dicarboxylic acid

Details

• Internal ID: 855dd5d0-3c66-469a-805f-23d90ed8d11b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalic acid and derivatives > M-phthalic acid and derivatives
• IUPAC Name: 2,4,5,6-tetramethylbenzene-1,3-dicarboxylic acid
• SMILES (Canonical): CC1=C(C(=C(C(=C1C)C(=O)O)C)C(=O)O)C
• SMILES (Isomeric): CC1=C(C(=C(C(=C1C)C(=O)O)C)C(=O)O)C
• InChI: InChI=1S/C12H14O4/c1-5-6(2)9(11(13)14)8(4)10(7(5)3)12(15)16/h1-4H3,(H,13,14)(H,15,16)
• InChI Key: MKZOWDOHBBISIF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9345	93.45%
Caco-2	-	0.5869	58.69%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.9120	91.20%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9508	95.08%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9715	97.15%
P-glycoprotein inhibitior	-	0.9377	93.77%
P-glycoprotein substrate	-	0.9929	99.29%
CYP3A4 substrate	-	0.7909	79.09%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.9199	91.99%
CYP3A4 inhibition	-	0.9641	96.41%
CYP2C9 inhibition	-	0.9557	95.57%
CYP2C19 inhibition	-	0.9812	98.12%
CYP2D6 inhibition	-	0.9303	93.03%
CYP1A2 inhibition	-	0.9507	95.07%
CYP2C8 inhibition	-	0.9899	98.99%
CYP inhibitory promiscuity	-	0.9690	96.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5460	54.60%
Carcinogenicity (trinary)	Non-required	0.7776	77.76%
Eye corrosion	-	0.7809	78.09%
Eye irritation	+	0.9839	98.39%
Skin irritation	+	0.5252	52.52%
Skin corrosion	-	0.8401	84.01%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7285	72.85%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.5744	57.44%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.6281	62.81%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6447	64.47%
Acute Oral Toxicity (c)	IV	0.5447	54.47%
Estrogen receptor binding	-	0.5089	50.89%
Androgen receptor binding	-	0.7755	77.55%
Thyroid receptor binding	-	0.8106	81.06%
Glucocorticoid receptor binding	-	0.6546	65.46%
Aromatase binding	-	0.7975	79.75%
PPAR gamma	-	0.9019	90.19%
Honey bee toxicity	-	0.9841	98.41%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9838	98.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.78%	95.56%
CHEMBL1811	P34995	Prostanoid EP1 receptor	80.65%	95.71%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.46%	81.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.14%	87.67%

Plants that contains it

• Aloe microstigma
• Chrozophora plicata
• Papaver somniferum

Cross-Links

• PubChem: 54077888
• NPASS: NPC28533
• LOTUS: LTS0029748
• wikiData: Q105166356