Deoxycaespitol

Details

• Internal ID: c3b0f931-ae9a-4d02-8ece-d650130a135a
• Taxonomy: Organohalogen compounds > Alkyl halides > Cyclohexyl halides
• IUPAC Name: (3S,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane
• InChI: InChI=1S/C15H25Br2ClO/c1-13(2)11(16)6-8-15(4,19-13)10-5-7-14(3,18)12(17)9-10/h10-12H,5-9H2,1-4H3/t10-,11+,12-,14-,15-/m1/s1
• InChI Key: FIHHUYBIKUKVFD-BUONHZGMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₅Br₂ClO
• Molecular Weight: 416.60 g/mol
• Exact Mass: 415.99402 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.66
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEMBL1088005

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.6480	64.80%
Blood Brain Barrier	+	0.9271	92.71%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6732	67.32%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9225	92.25%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8735	87.35%
P-glycoprotein inhibitior	-	0.8283	82.83%
P-glycoprotein substrate	-	0.9145	91.45%
CYP3A4 substrate	+	0.6285	62.85%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7510	75.10%
CYP3A4 inhibition	-	0.8946	89.46%
CYP2C9 inhibition	-	0.5868	58.68%
CYP2C19 inhibition	-	0.6317	63.17%
CYP2D6 inhibition	-	0.9116	91.16%
CYP1A2 inhibition	-	0.8058	80.58%
CYP2C8 inhibition	-	0.8092	80.92%
CYP inhibitory promiscuity	-	0.6455	64.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7623	76.23%
Carcinogenicity (trinary)	Non-required	0.6234	62.34%
Eye corrosion	-	0.9245	92.45%
Eye irritation	-	0.8240	82.40%
Skin irritation	-	0.7191	71.91%
Skin corrosion	-	0.9210	92.10%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5677	56.77%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5253	52.53%
skin sensitisation	-	0.6201	62.01%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.8360	83.60%
Acute Oral Toxicity (c)	III	0.5292	52.92%
Estrogen receptor binding	+	0.7885	78.85%
Androgen receptor binding	-	0.7127	71.27%
Thyroid receptor binding	+	0.6763	67.63%
Glucocorticoid receptor binding	+	0.7978	79.78%
Aromatase binding	+	0.6962	69.62%
PPAR gamma	-	0.4902	49.02%
Honey bee toxicity	-	0.6052	60.52%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9714	97.14%

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	93.74%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.30%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.04%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.12%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.20%	97.09%
CHEMBL1871	P10275	Androgen Receptor	84.84%	96.43%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.23%	85.30%
CHEMBL221	P23219	Cyclooxygenase-1	84.20%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.72%	96.77%
CHEMBL259	P32245	Melanocortin receptor 4	82.66%	95.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.59%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.17%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.95%	91.11%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	81.52%	88.84%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.02%	95.69%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.08%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46881069
• LOTUS: LTS0044217
• wikiData: Q104995702