4-Methylcyclohexene

Details

• Internal ID: 9d285078-fd88-4578-bcc1-686cb1b99042
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Cycloalkenes
• IUPAC Name: 4-methylcyclohexene
• SMILES (Canonical): CC1CCC=CC1
• SMILES (Isomeric): CC1CCC=CC1
• InChI: InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
• InChI Key: FSWCCQWDVGZMRD-UHFFFAOYSA-N
• Popularity: 93 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: 2.70
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 4-Methyl-1-cyclohexene
• 591-47-9
• Cyclohexene, 4-methyl-
• 4-Methylcyclohex-1-ene
• 2N22W8H0JX
• NSC 9386
• NSC-9386
• EINECS 209-715-4
• NSC9386
• 4-Methyl-1-cycl
• 4-methyl-cyclohexene
• 4-Methylcyclohexene-1
• 4-Methylcyclohexene, 99%
• UNII-2N22W8H0JX
• DTXSID10862257
• MFCD00001573
• AKOS015842661
• 4-METHYLCYCLOHEXENE, (+/-)-
• FT-0618984
• M0201
• M2201
• D91581
• EN300-103785
• 4-Methyl-1-cyclohexene, purum, >=99.0% (GC)
• Z1255457381

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.8747	87.47%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Lysosomes	0.4466	44.66%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9694	96.94%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9563	95.63%
P-glycoprotein inhibitior	-	0.9897	98.97%
P-glycoprotein substrate	-	0.9429	94.29%
CYP3A4 substrate	-	0.7117	71.17%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.7735	77.35%
CYP3A4 inhibition	-	0.9721	97.21%
CYP2C9 inhibition	-	0.9481	94.81%
CYP2C19 inhibition	-	0.9404	94.04%
CYP2D6 inhibition	-	0.9613	96.13%
CYP1A2 inhibition	-	0.7232	72.32%
CYP2C8 inhibition	-	0.9756	97.56%
CYP inhibitory promiscuity	-	0.8039	80.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.4998	49.98%
Eye corrosion	+	0.9922	99.22%
Eye irritation	+	0.9778	97.78%
Skin irritation	+	0.8872	88.72%
Skin corrosion	-	0.9270	92.70%
Ames mutagenesis	-	0.9054	90.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6448	64.48%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	+	0.9262	92.62%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5370	53.70%
Acute Oral Toxicity (c)	III	0.8909	89.09%
Estrogen receptor binding	-	0.9753	97.53%
Androgen receptor binding	-	0.9045	90.45%
Thyroid receptor binding	-	0.9172	91.72%
Glucocorticoid receptor binding	-	0.9245	92.45%
Aromatase binding	-	0.8784	87.84%
PPAR gamma	-	0.9354	93.54%
Honey bee toxicity	-	0.9271	92.71%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.9915	99.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.14%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.87%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.88%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.34%	86.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.35%	91.11%

Plants that contains it

• Chrysanthemum morifolium

Cross-Links

• PubChem: 11572
• NPASS: NPC93912
• LOTUS: LTS0088731
• wikiData: Q82854381