[(1R,2R,5R,7R)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 1-methylpyrrole-2-carboxylate

Details

• Internal ID: 7df34871-880a-4aca-a1e4-808466afef7e
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: [(1R,2R,5R,7R)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 1-methylpyrrole-2-carboxylate
• InChI: InChI=1S/C14H20N2O3/c1-15-7-3-4-10(15)14(18)19-12-6-5-9-8-11(17)13(12)16(9)2/h3-4,7,9,11-13,17H,5-6,8H2,1-2H3/t9-,11-,12-,13-/m1/s1
• InChI Key: MXXYWADKIZHYBS-OJAKKHQRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀N₂O₃
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.14739250 g/mol
• Topological Polar Surface Area (TPSA): 54.70 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.78
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9129	91.29%
Caco-2	+	0.8865	88.65%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6158	61.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9309	93.09%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	-	0.8783	87.83%
P-glycoprotein inhibitior	-	0.9463	94.63%
P-glycoprotein substrate	-	0.5218	52.18%
CYP3A4 substrate	+	0.6065	60.65%
CYP2C9 substrate	-	0.7838	78.38%
CYP2D6 substrate	-	0.6782	67.82%
CYP3A4 inhibition	-	0.9747	97.47%
CYP2C9 inhibition	-	0.9488	94.88%
CYP2C19 inhibition	-	0.9051	90.51%
CYP2D6 inhibition	-	0.8090	80.90%
CYP1A2 inhibition	-	0.8557	85.57%
CYP2C8 inhibition	-	0.8939	89.39%
CYP inhibitory promiscuity	-	0.9477	94.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6859	68.59%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9914	99.14%
Skin irritation	-	0.8115	81.15%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5195	51.95%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8910	89.10%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6007	60.07%
Acute Oral Toxicity (c)	III	0.5748	57.48%
Estrogen receptor binding	-	0.5314	53.14%
Androgen receptor binding	-	0.5549	55.49%
Thyroid receptor binding	-	0.5437	54.37%
Glucocorticoid receptor binding	-	0.5136	51.36%
Aromatase binding	-	0.7284	72.84%
PPAR gamma	-	0.8104	81.04%
Honey bee toxicity	-	0.8638	86.38%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	-	0.6133	61.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.56%	98.95%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	87.93%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.22%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	84.15%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.65%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.16%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.74%	91.19%
CHEMBL4208	P20618	Proteasome component C5	81.14%	90.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.20%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11701683
• LOTUS: LTS0141954
• wikiData: Q105174683