Mairine B

Details

• Internal ID: f8c7b45b-6f9c-4bbd-94dd-4fa1ee65c24a
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: (2,4-dimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-7-yl)methanol
• SMILES (Canonical): CC1CN(CC2C1CCC2CO)C
• SMILES (Isomeric): CC1CN(CC2C1CCC2CO)C
• InChI: InChI=1S/C11H21NO/c1-8-5-12(2)6-11-9(7-13)3-4-10(8)11/h8-11,13H,3-7H2,1-2H3
• InChI Key: VZBTYNNQZSLPCL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₁NO
• Molecular Weight: 183.29 g/mol
• Exact Mass: 183.162314293 g/mol
• Topological Polar Surface Area (TPSA): 23.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9161	91.61%
Caco-2	+	0.8086	80.86%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.7740	77.40%
OATP2B1 inhibitior	-	0.8433	84.33%
OATP1B1 inhibitior	+	0.9578	95.78%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.9708	97.08%
P-glycoprotein inhibitior	-	0.9672	96.72%
P-glycoprotein substrate	-	0.7424	74.24%
CYP3A4 substrate	-	0.5490	54.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6139	61.39%
CYP3A4 inhibition	-	0.9678	96.78%
CYP2C9 inhibition	-	0.9172	91.72%
CYP2C19 inhibition	-	0.9420	94.20%
CYP2D6 inhibition	-	0.8003	80.03%
CYP1A2 inhibition	-	0.8046	80.46%
CYP2C8 inhibition	-	0.9855	98.55%
CYP inhibitory promiscuity	-	0.9833	98.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6923	69.23%
Eye corrosion	-	0.7411	74.11%
Eye irritation	+	0.5707	57.07%
Skin irritation	-	0.6339	63.39%
Skin corrosion	+	0.6737	67.37%
Ames mutagenesis	-	0.7978	79.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4793	47.93%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5354	53.54%
skin sensitisation	-	0.7814	78.14%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7724	77.24%
Acute Oral Toxicity (c)	III	0.8229	82.29%
Estrogen receptor binding	-	0.8277	82.77%
Androgen receptor binding	-	0.5494	54.94%
Thyroid receptor binding	-	0.6819	68.19%
Glucocorticoid receptor binding	-	0.7730	77.30%
Aromatase binding	-	0.8108	81.08%
PPAR gamma	-	0.8863	88.63%
Honey bee toxicity	-	0.9463	94.63%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.7643	76.43%

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	96.86%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.71%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.22%	98.95%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	88.67%	98.46%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.26%	97.09%

Plants that contains it

• Incarvillea mairei

Cross-Links

• PubChem: 130146657
• LOTUS: LTS0271907
• wikiData: Q105299629