E-proxamidine

Details

• Internal ID: 4eb37311-1f69-46dd-85d3-44d11ec73cc6
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: (6E)-3-methyl-6-(3-methylbut-2-enylidene)-4,5-dihydro-1,3-benzodiazocin-7-ol
• InChI: InChI=1S/C16H20N2O/c1-12(2)7-8-13-9-10-18(3)11-17-14-5-4-6-15(19)16(13)14/h4-8,11,19H,9-10H2,1-3H3/b13-8+,17-11?
• InChI Key: JCGXGNMSPDULEJ-GBQPSVCWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀N₂O
• Molecular Weight: 256.34 g/mol
• Exact Mass: 256.157563266 g/mol
• Topological Polar Surface Area (TPSA): 35.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 3
• 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	+	0.9509	95.09%
Caco-2	+	0.7775	77.75%
Blood Brain Barrier	+	0.8570	85.70%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6963	69.63%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9418	94.18%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.5468	54.68%
P-glycoprotein inhibitior	-	0.8998	89.98%
P-glycoprotein substrate	-	0.6879	68.79%
CYP3A4 substrate	+	0.5364	53.64%
CYP2C9 substrate	+	0.5986	59.86%
CYP2D6 substrate	-	0.7371	73.71%
CYP3A4 inhibition	-	0.7042	70.42%
CYP2C9 inhibition	-	0.6979	69.79%
CYP2C19 inhibition	-	0.7285	72.85%
CYP2D6 inhibition	-	0.5111	51.11%
CYP1A2 inhibition	+	0.7331	73.31%
CYP2C8 inhibition	-	0.7995	79.95%
CYP inhibitory promiscuity	-	0.8854	88.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6390	63.90%
Eye corrosion	-	0.9734	97.34%
Eye irritation	-	0.8838	88.38%
Skin irritation	-	0.6964	69.64%
Skin corrosion	-	0.8356	83.56%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8850	88.50%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5700	57.00%
skin sensitisation	-	0.8028	80.28%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6596	65.96%
Acute Oral Toxicity (c)	III	0.6562	65.62%
Estrogen receptor binding	+	0.6834	68.34%
Androgen receptor binding	-	0.6467	64.67%
Thyroid receptor binding	+	0.5737	57.37%
Glucocorticoid receptor binding	+	0.5971	59.71%
Aromatase binding	+	0.8250	82.50%
PPAR gamma	+	0.5668	56.68%
Honey bee toxicity	-	0.9577	95.77%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.7221	72.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.30%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.92%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.91%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.74%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.68%	93.40%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.91%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.12%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	87.89%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.68%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.98%	95.89%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	83.58%	96.39%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.28%	96.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.22%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682256
• LOTUS: LTS0091448
• wikiData: Q105124813