Majapol A

Details

• Internal ID: 895d2d33-fab0-4453-8e43-fd02e590d0e1
• Taxonomy: Organohalogen compounds > Alkyl halides > Cyclohexyl halides
• IUPAC Name: 1-(4-bromo-3,3-dimethylcyclohexyl)-5-chloro-2-oxabicyclo[2.2.2]octane-4,6-diol
• SMILES (Canonical): CC1(CC(CCC1Br)C23CCC(CO2)(C(C3O)Cl)O)C
• SMILES (Isomeric): CC1(CC(CCC1Br)C23CCC(CO2)(C(C3O)Cl)O)C
• InChI: InChI=1S/C15H24BrClO3/c1-13(2)7-9(3-4-10(13)16)15-6-5-14(19,8-20-15)11(17)12(15)18/h9-12,18-19H,3-8H2,1-2H3
• InChI Key: XRKNLWCQFNFCIF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄BrClO₃
• Molecular Weight: 367.70 g/mol
• Exact Mass: 366.05973 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• Majapol A
• NSC-692210

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9559	95.59%
Caco-2	+	0.6095	60.95%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6656	66.56%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.9211	92.11%
OATP1B3 inhibitior	+	0.9334	93.34%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9307	93.07%
P-glycoprotein inhibitior	-	0.8931	89.31%
P-glycoprotein substrate	-	0.8377	83.77%
CYP3A4 substrate	+	0.6479	64.79%
CYP2C9 substrate	-	0.6127	61.27%
CYP2D6 substrate	-	0.7838	78.38%
CYP3A4 inhibition	-	0.8989	89.89%
CYP2C9 inhibition	-	0.7614	76.14%
CYP2C19 inhibition	-	0.8082	80.82%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	-	0.8264	82.64%
CYP2C8 inhibition	-	0.8292	82.92%
CYP inhibitory promiscuity	-	0.8891	88.91%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8449	84.49%
Carcinogenicity (trinary)	Non-required	0.5972	59.72%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.8943	89.43%
Skin irritation	-	0.7454	74.54%
Skin corrosion	-	0.9203	92.03%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6606	66.06%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5551	55.51%
skin sensitisation	-	0.8213	82.13%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.9210	92.10%
Acute Oral Toxicity (c)	III	0.5451	54.51%
Estrogen receptor binding	+	0.8340	83.40%
Androgen receptor binding	-	0.5305	53.05%
Thyroid receptor binding	+	0.7315	73.15%
Glucocorticoid receptor binding	+	0.8097	80.97%
Aromatase binding	-	0.4844	48.44%
PPAR gamma	-	0.6127	61.27%
Honey bee toxicity	-	0.7973	79.73%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9221	92.21%

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	92.30%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.07%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.56%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.15%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.26%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.23%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.66%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.22%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.92%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.67%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.33%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.86%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5352074
• LOTUS: LTS0059440
• wikiData: Q105340543