2-Chloro-5-[1-chloro-2-(dichloromethylideneamino)ethylidene]-3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-ol

Details

• Internal ID: 73f106a6-f6fc-4d6e-8607-db15e4a122fd
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Isocyanide dichlorides
• IUPAC Name: 2-chloro-5-[1-chloro-2-(dichloromethylideneamino)ethylidene]-3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-ol
• SMILES (Canonical): CC(=CCCC1(CC(=C(CN=C(Cl)Cl)Cl)CC(C1Cl)O)C)C
• SMILES (Isomeric): CC(=CCCC1(CC(=C(CN=C(Cl)Cl)Cl)CC(C1Cl)O)C)C
• InChI: InChI=1S/C16H23Cl4NO/c1-10(2)5-4-6-16(3)8-11(7-13(22)14(16)18)12(17)9-21-15(19)20/h5,13-14,22H,4,6-9H2,1-3H3
• InChI Key: NWMWDIMFPYWPMI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃Cl₄NO
• Molecular Weight: 387.20 g/mol
• Exact Mass: 387.050425 g/mol
• Topological Polar Surface Area (TPSA): 32.60 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.83
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9875	98.75%
Caco-2	+	0.6570	65.70%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7062	70.62%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.7972	79.72%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.8591	85.91%
P-glycoprotein inhibitior	-	0.7725	77.25%
P-glycoprotein substrate	-	0.6151	61.51%
CYP3A4 substrate	+	0.6007	60.07%
CYP2C9 substrate	-	0.8111	81.11%
CYP2D6 substrate	-	0.7703	77.03%
CYP3A4 inhibition	-	0.6813	68.13%
CYP2C9 inhibition	-	0.7540	75.40%
CYP2C19 inhibition	-	0.6636	66.36%
CYP2D6 inhibition	-	0.7578	75.78%
CYP1A2 inhibition	-	0.7674	76.74%
CYP2C8 inhibition	-	0.7436	74.36%
CYP inhibitory promiscuity	-	0.5877	58.77%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7866	78.66%
Carcinogenicity (trinary)	Non-required	0.6023	60.23%
Eye corrosion	-	0.9708	97.08%
Eye irritation	-	0.9498	94.98%
Skin irritation	-	0.6040	60.40%
Skin corrosion	-	0.8172	81.72%
Ames mutagenesis	-	0.5678	56.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4315	43.15%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5302	53.02%
skin sensitisation	-	0.6048	60.48%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.7517	75.17%
Acute Oral Toxicity (c)	III	0.6271	62.71%
Estrogen receptor binding	+	0.7032	70.32%
Androgen receptor binding	-	0.5592	55.92%
Thyroid receptor binding	+	0.7296	72.96%
Glucocorticoid receptor binding	+	0.6816	68.16%
Aromatase binding	+	0.5716	57.16%
PPAR gamma	+	0.6045	60.45%
Honey bee toxicity	-	0.6528	65.28%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9763	97.63%

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	97.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.99%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.57%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	88.29%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.91%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.20%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	83.85%	97.79%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.02%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.92%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.33%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.58%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.25%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74051367
• LOTUS: LTS0274699
• wikiData: Q105186693