1,1-dichloro-N-[2-chloro-5-[(1R,3S)-3-chloro-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylidenepentyl]methanimine

Details

• Internal ID: c352e4c9-c5eb-4bfd-8ae3-66bd78748fc7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1,1-dichloro-N-[2-chloro-5-[(1R,3S)-3-chloro-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylidenepentyl]methanimine
• InChI: InChI=1S/C16H23Cl4N/c1-10-6-8-14(18)16(3,4)12(10)7-5-11(2)13(17)9-21-15(19)20/h12-14H,1-2,5-9H2,3-4H3/t12-,13?,14+/m1/s1
• InChI Key: FLQWJRAWXIZXCK-YIOYIWSBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃Cl₄N
• Molecular Weight: 371.20 g/mol
• Exact Mass: 371.055510 g/mol
• Topological Polar Surface Area (TPSA): 12.40 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 6.36
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9774	97.74%
Caco-2	+	0.4897	48.97%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5389	53.89%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8672	86.72%
OATP1B3 inhibitior	+	0.9207	92.07%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6461	64.61%
P-glycoprotein inhibitior	-	0.7275	72.75%
P-glycoprotein substrate	-	0.6904	69.04%
CYP3A4 substrate	+	0.5897	58.97%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.7701	77.01%
CYP3A4 inhibition	-	0.8801	88.01%
CYP2C9 inhibition	-	0.8207	82.07%
CYP2C19 inhibition	-	0.5935	59.35%
CYP2D6 inhibition	-	0.7500	75.00%
CYP1A2 inhibition	-	0.5944	59.44%
CYP2C8 inhibition	+	0.5233	52.33%
CYP inhibitory promiscuity	-	0.5987	59.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5761	57.61%
Eye corrosion	-	0.8985	89.85%
Eye irritation	-	0.9193	91.93%
Skin irritation	-	0.6391	63.91%
Skin corrosion	-	0.7892	78.92%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8780	87.80%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5074	50.74%
skin sensitisation	+	0.5057	50.57%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6138	61.38%
Acute Oral Toxicity (c)	III	0.5956	59.56%
Estrogen receptor binding	+	0.5702	57.02%
Androgen receptor binding	-	0.5501	55.01%
Thyroid receptor binding	+	0.6889	68.89%
Glucocorticoid receptor binding	+	0.8243	82.43%
Aromatase binding	+	0.5501	55.01%
PPAR gamma	-	0.6035	60.35%
Honey bee toxicity	-	0.4936	49.36%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.91%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.55%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.96%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.87%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.49%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	91.81%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	84.71%	83.82%
CHEMBL230	P35354	Cyclooxygenase-2	84.59%	89.63%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.07%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.20%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	82.79%	90.17%
CHEMBL301	P24941	Cyclin-dependent kinase 2	82.21%	91.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.10%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10044705
• LOTUS: LTS0194871
• wikiData: Q104997379