1-Methylcyclohexene

Details

• Internal ID: a101d756-7622-4902-a36f-675ed568fb89
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: 1-methylcyclohexene
• InChI: InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
• InChI Key: CTMHWPIWNRWQEG-UHFFFAOYSA-N
• Popularity: 557 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂
• Molecular Weight: 96.17 g/mol
• Exact Mass: 96.093900383 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1-METHYLCYCLOHEXENE
• Cyclohexene, 1-methyl-
• .alpha.-Methylcyclohexene
• alpha-Methylcyclohexene
• 2-methylcyclohexene
• TE4P8Q2044
• EINECS 209-718-0
• NSC 66539
• NSC-66539
• AI3-52478
• DTXSID3060451
• 1Methyl1cyclohexene
• alphaMethylcyclohexene
• Cyclohexene, 1methyl
• RefChem:434581
• DTXCID4042543
• 209-718-0
• InChI=1/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H
• 1-Methyl-1-cyclohexene
• 1-Methylcyclohex-1-ene
• 1-methyl-cyclohexene
• Cyclohexene, methyl-
• methyl-1-cyclohexene
• 1335-86-0
• MFCD00001548
• 2,3,4,5-Tetrahydrotoluene
• C7H12
• METHYLCYCLOHEXENE
• EINECS 215-640-8
• NSC66539
• 1-methylcyclohexene-1
• A1ADL
• SCHEMBL3958
• SCHEMBL3959
• ghl.PD_Mitscher_leg0.949
• SCHEMBL466357
• SCHEMBL466439
• SCHEMBL578562
• SCHEMBL781385
• SCHEMBL910918
• UNII-TE4P8Q2044
• orb2813791
• SCHEMBL2828506
• SCHEMBL3297566
• SCHEMBL3406429
• SCHEMBL3413514
• SCHEMBL7779227
• SCHEMBL9862317
• 1-Methyl-1-cyclohexene, 97%
• SCHEMBL27851046
• SCHEMBL28387023
• CHEBI:229299
• AKOS015912507
• CS-W004338
• HY-W004338
• SY050145
• M0200
• NS00034096
• EN300-84161
• H10759
• F098887
• Q63392428
• Z1250167423

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.9467	94.67%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8571	85.71%
Subcellular localzation	Lysosomes	0.5763	57.63%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9676	96.76%
OATP1B3 inhibitior	+	0.9257	92.57%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9470	94.70%
P-glycoprotein inhibitior	-	0.9885	98.85%
P-glycoprotein substrate	-	0.9889	98.89%
CYP3A4 substrate	-	0.7765	77.65%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.7601	76.01%
CYP3A4 inhibition	-	0.9624	96.24%
CYP2C9 inhibition	-	0.9485	94.85%
CYP2C19 inhibition	-	0.9299	92.99%
CYP2D6 inhibition	-	0.9448	94.48%
CYP1A2 inhibition	-	0.7288	72.88%
CYP2C8 inhibition	-	0.9648	96.48%
CYP inhibitory promiscuity	-	0.6810	68.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Warning	0.5032	50.32%
Eye corrosion	+	0.9061	90.61%
Eye irritation	+	0.9882	98.82%
Skin irritation	+	0.8513	85.13%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6934	69.34%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7033	70.33%
skin sensitisation	+	0.9502	95.02%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.6962	69.62%
Acute Oral Toxicity (c)	III	0.9227	92.27%
Estrogen receptor binding	-	0.9755	97.55%
Androgen receptor binding	-	0.9009	90.09%
Thyroid receptor binding	-	0.9413	94.13%
Glucocorticoid receptor binding	-	0.9028	90.28%
Aromatase binding	-	0.8808	88.08%
PPAR gamma	-	0.8917	89.17%
Honey bee toxicity	-	0.9704	97.04%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9953	99.53%

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	87.95%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.97%	98.95%
CHEMBL4208	P20618	Proteasome component C5	84.56%	90.00%

Plants that contains it

• Caryocar coriaceum

Cross-Links

• PubChem: 11574
• NPASS: NPC79714
• LOTUS: LTS0108061
• wikiData: Q63392428