Gelidene

Details

• Internal ID: 008e29ea-f1d6-4e2b-b383-688891b5218d
• Taxonomy: Organohalogen compounds > Alkyl halides > Cyclohexyl halides
• IUPAC Name: (1S,2S,4R,5S)-1,2,4-trichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
• SMILES (Canonical): CC1(CC(C(CC1Cl)Cl)(C)Cl)C=CCl
• SMILES (Isomeric): C[C@]1(C[C@]([C@H](C[C@H]1Cl)Cl)(C)Cl)/C=C/Cl
• InChI: InChI=1S/C10H14Cl4/c1-9(3-4-11)6-10(2,14)8(13)5-7(9)12/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10+/m1/s1
• InChI Key: UIRLQTKDEMKKKG-QWDTXXANSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄Cl₄
• Molecular Weight: 276.00 g/mol
• Exact Mass: 275.982011 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.75
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 123805-38-9
• Cyclohexane, 1,2,4-trichloro-5-(2-chloroethenyl)-1,5-dimethyl-, (1S-(1alpha,2beta,4beta,5alpha(E)))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.7138	71.38%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4721	47.21%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9147	91.47%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8937	89.37%
P-glycoprotein inhibitior	-	0.9459	94.59%
P-glycoprotein substrate	-	0.9093	90.93%
CYP3A4 substrate	+	0.5053	50.53%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.7913	79.13%
CYP3A4 inhibition	-	0.6641	66.41%
CYP2C9 inhibition	-	0.8157	81.57%
CYP2C19 inhibition	-	0.7162	71.62%
CYP2D6 inhibition	-	0.8964	89.64%
CYP1A2 inhibition	-	0.7209	72.09%
CYP2C8 inhibition	-	0.8509	85.09%
CYP inhibitory promiscuity	-	0.7292	72.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5449	54.49%
Carcinogenicity (trinary)	Non-required	0.6624	66.24%
Eye corrosion	+	0.5609	56.09%
Eye irritation	-	0.8399	83.99%
Skin irritation	+	0.5451	54.51%
Skin corrosion	-	0.8581	85.81%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4892	48.92%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.8866	88.66%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.7257	72.57%
Mitochondrial toxicity	-	0.6664	66.64%
Nephrotoxicity	+	0.7265	72.65%
Acute Oral Toxicity (c)	III	0.6070	60.70%
Estrogen receptor binding	-	0.7904	79.04%
Androgen receptor binding	-	0.5758	57.58%
Thyroid receptor binding	+	0.5721	57.21%
Glucocorticoid receptor binding	-	0.6205	62.05%
Aromatase binding	-	0.8058	80.58%
PPAR gamma	-	0.6020	60.20%
Honey bee toxicity	+	0.5774	57.74%
Biodegradation	-	0.9000	90.00%
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	95.70%	95.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.15%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	91.66%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.66%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.88%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	85.62%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.98%	92.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.90%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	83.12%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.97%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.86%	85.30%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6442452
• LOTUS: LTS0006848
• wikiData: Q105273543