hydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium

Details

• Internal ID: 38b16792-4690-4417-97cf-b8fd5223475a
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: hydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium
• SMILES (Canonical): CC1=CC2=C(CC(C2)(C)C)C(=C1C(CO[N+](=O)O)O)C
• SMILES (Isomeric): CC1=CC2=C(CC(C2)(C)C)C(=C1[C@@H](CO[N+](=O)O)O)C
• InChI: InChI=1S/C15H22NO4/c1-9-5-11-6-15(3,4)7-12(11)10(2)14(9)13(17)8-20-16(18)19/h5,13,17H,6-8H2,1-4H3,(H,18,19)/q+1/t13-/m1/s1
• InChI Key: RTMHWTPLDPIOKR-CYBMUJFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂NO₄+
• Molecular Weight: 280.34 g/mol
• Exact Mass: 280.15488318 g/mol
• Topological Polar Surface Area (TPSA): 69.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9653	96.53%
Caco-2	+	0.5481	54.81%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5383	53.83%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9278	92.78%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5165	51.65%
P-glycoprotein inhibitior	-	0.9174	91.74%
P-glycoprotein substrate	-	0.7322	73.22%
CYP3A4 substrate	+	0.5768	57.68%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.7037	70.37%
CYP3A4 inhibition	-	0.5724	57.24%
CYP2C9 inhibition	-	0.7564	75.64%
CYP2C19 inhibition	-	0.7110	71.10%
CYP2D6 inhibition	-	0.8746	87.46%
CYP1A2 inhibition	-	0.7206	72.06%
CYP2C8 inhibition	-	0.8517	85.17%
CYP inhibitory promiscuity	-	0.7631	76.31%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.5330	53.30%
Eye corrosion	-	0.9717	97.17%
Eye irritation	-	0.7628	76.28%
Skin irritation	-	0.7615	76.15%
Skin corrosion	-	0.9114	91.14%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8062	80.62%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.5504	55.04%
skin sensitisation	-	0.7980	79.80%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7212	72.12%
Acute Oral Toxicity (c)	III	0.6050	60.50%
Estrogen receptor binding	-	0.5856	58.56%
Androgen receptor binding	+	0.5246	52.46%
Thyroid receptor binding	+	0.5146	51.46%
Glucocorticoid receptor binding	-	0.5292	52.92%
Aromatase binding	-	0.6392	63.92%
PPAR gamma	+	0.5328	53.28%
Honey bee toxicity	-	0.8826	88.26%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9703	97.03%

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	95.18%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.89%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.73%	91.07%
CHEMBL4208	P20618	Proteasome component C5	86.75%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.95%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	84.01%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.63%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.43%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.10%	86.33%
CHEMBL4581	P52732	Kinesin-like protein 1	81.30%	93.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.15%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102009877
• LOTUS: LTS0210723
• wikiData: Q104970595