1-(4,13,15-Trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.02,12.03,7.014,18]octadeca-4,6,8,15,17-pentaen-10-yl)ethanol

Details

• Internal ID: 0f6f26de-fd3b-4197-a337-600962ebc1c0
• Taxonomy: Organoheterocyclic compounds > Pyrroloazepines
• IUPAC Name: 1-(4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.02,12.03,7.014,18]octadeca-4,6,8,15,17-pentaen-10-yl)ethanol
• InChI: InChI=1S/C20H24N2O2/c1-11-6-8-16-17-18-19(13(3)21(11)16)24-20(17,14(4)23)10-9-15-7-5-12(2)22(15)18/h5-10,13-14,17-19,23H,1-4H3
• InChI Key: BSVQXNGNGAHVTN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄N₂O₂
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.183778013 g/mol
• Topological Polar Surface Area (TPSA): 39.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 3.35
• H-Bond Acceptor: 4
• 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	+	0.9540	95.40%
Caco-2	+	0.6970	69.70%
Blood Brain Barrier	+	0.8129	81.29%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4397	43.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9070	90.70%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5589	55.89%
P-glycoprotein inhibitior	-	0.7485	74.85%
P-glycoprotein substrate	-	0.6135	61.35%
CYP3A4 substrate	+	0.5340	53.40%
CYP2C9 substrate	-	0.6108	61.08%
CYP2D6 substrate	-	0.7767	77.67%
CYP3A4 inhibition	-	0.7235	72.35%
CYP2C9 inhibition	-	0.5960	59.60%
CYP2C19 inhibition	+	0.5253	52.53%
CYP2D6 inhibition	-	0.7250	72.50%
CYP1A2 inhibition	+	0.5278	52.78%
CYP2C8 inhibition	-	0.8156	81.56%
CYP inhibitory promiscuity	+	0.6170	61.70%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5073	50.73%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9635	96.35%
Skin irritation	-	0.7263	72.63%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6475	64.75%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8279	82.79%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.9209	92.09%
Acute Oral Toxicity (c)	III	0.6273	62.73%
Estrogen receptor binding	+	0.8235	82.35%
Androgen receptor binding	+	0.6787	67.87%
Thyroid receptor binding	+	0.7263	72.63%
Glucocorticoid receptor binding	+	0.6640	66.40%
Aromatase binding	+	0.6131	61.31%
PPAR gamma	+	0.6696	66.96%
Honey bee toxicity	-	0.8767	87.67%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.6893	68.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.40%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.47%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.43%	89.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.93%	86.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.65%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.43%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.41%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	82.93%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.93%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.72%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.21%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101874073
• LOTUS: LTS0267975
• wikiData: Q103816987