1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine

Details

• Internal ID: 8fa067b9-e5e4-4342-87f9-a7236a9d75fe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine
• InChI: InChI=1S/C16H24Cl3NO/c1-11(8-9-14-16(3,4)21-14)6-5-7-12(2)13(17)10-20-15(18)19/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m1/s1
• InChI Key: SGSUCMPCVPXNFI-BLOBHPOZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄Cl₃NO
• Molecular Weight: 352.70 g/mol
• Exact Mass: 351.092347 g/mol
• Topological Polar Surface Area (TPSA): 24.90 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.67
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9850	98.50%
Caco-2	+	0.5836	58.36%
Blood Brain Barrier	+	0.8271	82.71%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5678	56.78%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8864	88.64%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7507	75.07%
P-glycoprotein inhibitior	-	0.7551	75.51%
P-glycoprotein substrate	-	0.7168	71.68%
CYP3A4 substrate	+	0.6030	60.30%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	-	0.6462	64.62%
CYP2C9 inhibition	-	0.6772	67.72%
CYP2C19 inhibition	-	0.5353	53.53%
CYP2D6 inhibition	-	0.8292	82.92%
CYP1A2 inhibition	-	0.5672	56.72%
CYP2C8 inhibition	-	0.5689	56.89%
CYP inhibitory promiscuity	-	0.6722	67.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6128	61.28%
Carcinogenicity (trinary)	Non-required	0.5501	55.01%
Eye corrosion	-	0.9344	93.44%
Eye irritation	-	0.9315	93.15%
Skin irritation	-	0.6544	65.44%
Skin corrosion	-	0.7941	79.41%
Ames mutagenesis	-	0.5178	51.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7419	74.19%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5051	50.51%
skin sensitisation	-	0.5893	58.93%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.7776	77.76%
Acute Oral Toxicity (c)	III	0.6131	61.31%
Estrogen receptor binding	+	0.5822	58.22%
Androgen receptor binding	-	0.4914	49.14%
Thyroid receptor binding	+	0.6557	65.57%
Glucocorticoid receptor binding	+	0.8127	81.27%
Aromatase binding	+	0.6454	64.54%
PPAR gamma	+	0.5438	54.38%
Honey bee toxicity	+	0.6526	65.26%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9656	96.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.65%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.09%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.51%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.14%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.32%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.54%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	87.89%	94.73%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.69%	92.88%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.32%	96.47%
CHEMBL301	P24941	Cyclin-dependent kinase 2	82.29%	91.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162900993
• LOTUS: LTS0248548
• wikiData: Q105252588