1,2,3,4-Tetramethylbenzene

Details

• Internal ID: 9e02a349-32d4-4002-9872-9bdb57d4e8c0
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 1,2,3,4-tetramethylbenzene
• SMILES (Canonical): CC1=C(C(=C(C=C1)C)C)C
• SMILES (Isomeric): CC1=C(C(=C(C=C1)C)C)C
• InChI: InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3
• InChI Key: UOHMMEJUHBCKEE-UHFFFAOYSA-N
• Popularity: 434 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄
• Molecular Weight: 134.22 g/mol
• Exact Mass: 134.109550447 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.92
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 488-23-3
• Prehnitene
• Prehnitol
• Benzene, 1,2,3,4-tetramethyl-
• TETRAMETHYLBENZENE
• EINECS 207-673-1
• MFCD00008521
• NSC 93932
• UNII-96WT7D2WXJ
• 96WT7D2WXJ
• 1,2,3,4-tetramethyl-benzene
• CCRIS 8659
• 25619-60-7
• CHEBI:38997
• NSC-93932
• Benzene, tetramethyl-
• Prehenitene
• Tetramethylbenzenes
• tetra-methyl benzene
• 1,3,4-Tetramethylbenzene
• UNII-5L4Y5PFP1R
• 5L4Y5PFP1R
• Benzene,2,3,4-tetramethyl-
• CHEMBL1797278
• DTXSID4060072
• Tetramethylbenzene (all isomers)
• AMY25690
• BCP07046
• NSC93932
• 1,2,3,4-TETRAMETHLYBENZENE
• 1,2,3,4-TRITRAMETHYLBENZENE
• AKOS009031131
• CS-W006416
• DS-7452
• HY-W006416
• s10933
• LS-32179
• PD158244
• SY261146
• LS-193352
• FT-0606203
• A871875
• Q27118087
• 1,2,3,4-Tetramethylbenzene 100 microg/mL in Methanol
• InChI=1/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.8867	88.67%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.9429	94.29%
Subcellular localzation	Mitochondria	0.5629	56.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9724	97.24%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8740	87.40%
P-glycoprotein inhibitior	-	0.9805	98.05%
P-glycoprotein substrate	-	0.9843	98.43%
CYP3A4 substrate	-	0.8347	83.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7340	73.40%
CYP3A4 inhibition	-	0.9374	93.74%
CYP2C9 inhibition	-	0.9261	92.61%
CYP2C19 inhibition	-	0.8939	89.39%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.6775	67.75%
CYP2C8 inhibition	-	0.9722	97.22%
CYP inhibitory promiscuity	-	0.6329	63.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Warning	0.5220	52.20%
Eye corrosion	+	0.9721	97.21%
Eye irritation	+	0.9831	98.31%
Skin irritation	+	0.9313	93.13%
Skin corrosion	-	0.9713	97.13%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6537	65.37%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.8500	85.00%
skin sensitisation	+	0.9512	95.12%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.5485	54.85%
Acute Oral Toxicity (c)	III	0.6305	63.05%
Estrogen receptor binding	-	0.9316	93.16%
Androgen receptor binding	-	0.8786	87.86%
Thyroid receptor binding	-	0.8074	80.74%
Glucocorticoid receptor binding	-	0.8959	89.59%
Aromatase binding	-	0.8307	83.07%
PPAR gamma	-	0.9240	92.40%
Honey bee toxicity	-	0.9862	98.62%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	+	0.9604	96.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.27%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.32%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.86%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.84%	94.73%

Plants that contains it

• Uncaria macrophylla

Cross-Links

• PubChem: 10263
• NPASS: NPC162274