Coccinene

Details

• Internal ID: 41db4c4d-868b-41cd-8138-f85c2ed3a319
• Taxonomy: Organohalogen compounds > Alkyl halides > Cyclohexyl halides
• IUPAC Name: (1R,2R,4S,5S)-4-bromo-1,2-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
• SMILES (Canonical): CC1(CC(C(CC1Br)Cl)(C)Cl)C=CCl
• SMILES (Isomeric): C[C@]1(C[C@@]([C@@H](C[C@@H]1Br)Cl)(C)Cl)/C=C/Cl
• InChI: InChI=1S/C10H14BrCl3/c1-9(3-4-12)6-10(2,14)8(13)5-7(9)11/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9+,10+/m0/s1
• InChI Key: RUGBKCUWZCCZDR-UKVBZMNQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄BrCl₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 317.93445 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.91
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 95044-70-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.6919	69.19%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5318	53.18%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9102	91.02%
P-glycoprotein inhibitior	-	0.9514	95.14%
P-glycoprotein substrate	-	0.9344	93.44%
CYP3A4 substrate	+	0.5471	54.71%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7944	79.44%
CYP3A4 inhibition	-	0.6314	63.14%
CYP2C9 inhibition	-	0.7111	71.11%
CYP2C19 inhibition	-	0.6959	69.59%
CYP2D6 inhibition	-	0.8879	88.79%
CYP1A2 inhibition	-	0.6943	69.43%
CYP2C8 inhibition	-	0.8693	86.93%
CYP inhibitory promiscuity	-	0.6872	68.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5471	54.71%
Carcinogenicity (trinary)	Non-required	0.6178	61.78%
Eye corrosion	+	0.5280	52.80%
Eye irritation	-	0.9387	93.87%
Skin irritation	+	0.5574	55.74%
Skin corrosion	-	0.8128	81.28%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4849	48.49%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.8196	81.96%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.7145	71.45%
Mitochondrial toxicity	-	0.6713	67.13%
Nephrotoxicity	+	0.8226	82.26%
Acute Oral Toxicity (c)	III	0.6253	62.53%
Estrogen receptor binding	-	0.8261	82.61%
Androgen receptor binding	-	0.5849	58.49%
Thyroid receptor binding	-	0.5176	51.76%
Glucocorticoid receptor binding	-	0.6102	61.02%
Aromatase binding	-	0.8269	82.69%
PPAR gamma	-	0.6330	63.30%
Honey bee toxicity	+	0.5919	59.19%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7900	79.00%
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
CHEMBL284	P27487	Dipeptidyl peptidase IV	95.89%	95.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.41%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	90.82%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.01%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.62%	89.34%
CHEMBL2039	P27338	Monoamine oxidase B	87.74%	92.51%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.60%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	83.61%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.81%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.15%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.03%	85.30%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6442996
• LOTUS: LTS0269503
• wikiData: Q105245596