(4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane

Details

• Internal ID: fb08e537-d5a8-4ea9-beed-1a40d837d25f
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines
• IUPAC Name: (4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane
• SMILES (Canonical): C=C1CCCN(CCC1Cl)CCl
• SMILES (Isomeric): C=C1CCCN(CC[C@H]1Cl)CCl
• InChI: InChI=1S/C9H15Cl2N/c1-8-3-2-5-12(7-10)6-4-9(8)11/h9H,1-7H2/t9-/m1/s1
• InChI Key: SCFCGQKVNYYQAJ-SECBINFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₅Cl₂N
• Molecular Weight: 208.12 g/mol
• Exact Mass: 207.0581549 g/mol
• Topological Polar Surface Area (TPSA): 3.20 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 1
• 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	+	0.9502	95.02%
Caco-2	+	0.4932	49.32%
Blood Brain Barrier	+	0.8858	88.58%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.5024	50.24%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9508	95.08%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.8805	88.05%
P-glycoprotein inhibitior	-	0.9736	97.36%
P-glycoprotein substrate	-	0.8373	83.73%
CYP3A4 substrate	-	0.5881	58.81%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	+	0.4421	44.21%
CYP3A4 inhibition	-	0.8118	81.18%
CYP2C9 inhibition	-	0.8358	83.58%
CYP2C19 inhibition	-	0.6071	60.71%
CYP2D6 inhibition	-	0.6526	65.26%
CYP1A2 inhibition	+	0.6148	61.48%
CYP2C8 inhibition	-	0.9595	95.95%
CYP inhibitory promiscuity	+	0.6060	60.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.4475	44.75%
Eye corrosion	-	0.8813	88.13%
Eye irritation	+	0.7164	71.64%
Skin irritation	-	0.5571	55.71%
Skin corrosion	-	0.6362	63.62%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4027	40.27%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5718	57.18%
skin sensitisation	-	0.7764	77.64%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4591	45.91%
Acute Oral Toxicity (c)	III	0.5199	51.99%
Estrogen receptor binding	-	0.8865	88.65%
Androgen receptor binding	-	0.9022	90.22%
Thyroid receptor binding	-	0.8397	83.97%
Glucocorticoid receptor binding	-	0.4880	48.80%
Aromatase binding	-	0.7163	71.63%
PPAR gamma	-	0.7829	78.29%
Honey bee toxicity	-	0.8753	87.53%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8895	88.95%

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	91.66%	97.25%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.66%	99.18%
CHEMBL1978	P11511	Cytochrome P450 19A1	88.46%	91.76%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.03%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.11%	95.89%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	87.02%	90.71%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	85.44%	97.50%
CHEMBL238	Q01959	Dopamine transporter	85.16%	95.88%
CHEMBL226	P30542	Adenosine A1 receptor	83.84%	95.93%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.74%	90.24%
CHEMBL237	P41145	Kappa opioid receptor	83.26%	98.10%
CHEMBL228	P31645	Serotonin transporter	83.24%	95.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.81%	96.09%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.75%	95.34%
CHEMBL2581	P07339	Cathepsin D	81.32%	98.95%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	80.67%	95.61%
CHEMBL221	P23219	Cyclooxygenase-1	80.58%	90.17%
CHEMBL1938212	Q9UPP1	Histone lysine demethylase PHF8	80.22%	98.33%

Plants that contains it

• Lotononis oxyptera

Cross-Links

• PubChem: 163193640
• LOTUS: LTS0178732
• wikiData: Q105250079