N-Methylalbine

Details

• Internal ID: cebf94c1-c989-4ced-9596-e39a3c94ea94
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: (1R,2R,9R,12S)-11-methyl-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one
• InChI: InChI=1S/C15H22N2O/c1-3-4-14-13-7-11(9-16(14)2)10-17-6-5-12(18)8-15(13)17/h3,5-6,11,13-15H,1,4,7-10H2,2H3/t11-,13-,14+,15-/m1/s1
• InChI Key: HPMYEIHKHIJZJW-REBRKWNGSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂N₂O
• Molecular Weight: 246.35 g/mol
• Exact Mass: 246.173213330 g/mol
• Topological Polar Surface Area (TPSA): 23.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.67
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9739	97.39%
Caco-2	+	0.9367	93.67%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5551	55.51%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9201	92.01%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.7716	77.16%
P-glycoprotein inhibitior	-	0.9290	92.90%
P-glycoprotein substrate	-	0.5212	52.12%
CYP3A4 substrate	+	0.5915	59.15%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.7308	73.08%
CYP3A4 inhibition	-	0.9357	93.57%
CYP2C9 inhibition	-	0.8949	89.49%
CYP2C19 inhibition	-	0.8549	85.49%
CYP2D6 inhibition	-	0.8154	81.54%
CYP1A2 inhibition	-	0.6969	69.69%
CYP2C8 inhibition	-	0.9307	93.07%
CYP inhibitory promiscuity	-	0.8461	84.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5828	58.28%
Eye corrosion	-	0.9748	97.48%
Eye irritation	-	0.9465	94.65%
Skin irritation	-	0.6699	66.99%
Skin corrosion	-	0.8411	84.11%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3717	37.17%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5418	54.18%
skin sensitisation	-	0.8230	82.30%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4856	48.56%
Acute Oral Toxicity (c)	III	0.6545	65.45%
Estrogen receptor binding	-	0.7164	71.64%
Androgen receptor binding	-	0.5936	59.36%
Thyroid receptor binding	-	0.7027	70.27%
Glucocorticoid receptor binding	-	0.6437	64.37%
Aromatase binding	-	0.5833	58.33%
PPAR gamma	-	0.7713	77.13%
Honey bee toxicity	-	0.8324	83.24%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.6721	67.21%

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	95.16%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.38%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.38%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.32%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	85.96%	97.05%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.02%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.74%	90.71%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.57%	83.57%

Plants that contains it

• Lupinus albus
• Lupinus polyphyllus

Cross-Links

• PubChem: 91748139
• LOTUS: LTS0174693
• wikiData: Q104375726