1-methyl-4-[(1R)-1,2,3-trimethylcyclopent-2-en-1-yl]benzene

Details

• Internal ID: 715e67ef-0394-4812-acd8-bd8e8dd2883d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Toluenes
• IUPAC Name: 1-methyl-4-[(1R)-1,2,3-trimethylcyclopent-2-en-1-yl]benzene
• SMILES (Canonical): CC1=C(C(CC1)(C)C2=CC=C(C=C2)C)C
• SMILES (Isomeric): CC1=C([C@@](CC1)(C)C2=CC=C(C=C2)C)C
• InChI: InChI=1S/C15H20/c1-11-5-7-14(8-6-11)15(4)10-9-12(2)13(15)3/h5-8H,9-10H2,1-4H3/t15-/m0/s1
• InChI Key: IQASKEDZMPNZPN-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀
• Molecular Weight: 200.32 g/mol
• Exact Mass: 200.156500638 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.38
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.9501	95.01%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.5347	53.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9320	93.20%
OATP1B3 inhibitior	+	0.8335	83.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.5839	58.39%
P-glycoprotein inhibitior	-	0.9690	96.90%
P-glycoprotein substrate	-	0.9446	94.46%
CYP3A4 substrate	-	0.6102	61.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6990	69.90%
CYP3A4 inhibition	-	0.8931	89.31%
CYP2C9 inhibition	-	0.8851	88.51%
CYP2C19 inhibition	-	0.7844	78.44%
CYP2D6 inhibition	-	0.9306	93.06%
CYP1A2 inhibition	-	0.7668	76.68%
CYP2C8 inhibition	-	0.9297	92.97%
CYP inhibitory promiscuity	+	0.6022	60.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.4080	40.80%
Eye corrosion	-	0.9253	92.53%
Eye irritation	-	0.4821	48.21%
Skin irritation	+	0.5956	59.56%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	-	0.7437	74.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4644	46.44%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.7198	71.98%
skin sensitisation	+	0.8296	82.96%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.5922	59.22%
Acute Oral Toxicity (c)	III	0.8628	86.28%
Estrogen receptor binding	-	0.5738	57.38%
Androgen receptor binding	+	0.5771	57.71%
Thyroid receptor binding	-	0.5403	54.03%
Glucocorticoid receptor binding	-	0.7869	78.69%
Aromatase binding	+	0.5769	57.69%
PPAR gamma	-	0.6138	61.38%
Honey bee toxicity	-	0.9569	95.69%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.8600	86.00%
Fish aquatic toxicity	+	0.9963	99.63%

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	91.57%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	91.53%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.63%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.59%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.44%	94.62%
CHEMBL2581	P07339	Cathepsin D	83.95%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	83.95%	91.49%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.68%	90.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.31%	91.11%

Plants that contains it

• Anethum graveolens
• Cymbidium aloifolium
• Delphinium dictyocarpum
• Ladeania juncea
• Ligularia atroviolacea
• Scutellaria glabra
• Trifolium pannonicum

Cross-Links

• PubChem: 11790229
• NPASS: NPC57460