Saphenol

Details

• Internal ID: 3120fdb5-c138-4448-8acc-7c09412eb082
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
• IUPAC Name: (1R)-1-[6-[(1R)-1-hydroxyethyl]phenazin-1-yl]ethanol
• SMILES (Canonical): CC(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(C)O)O
• SMILES (Isomeric): C[C@H](C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3[C@@H](C)O)O
• InChI: InChI=1S/C16H16N2O2/c1-9(19)11-5-3-7-13-15(11)17-14-8-4-6-12(10(2)20)16(14)18-13/h3-10,19-20H,1-2H3/t9-,10-/m1/s1
• InChI Key: DXEJJPUOXHTIQZ-NXEZZACHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆N₂O₂
• Molecular Weight: 268.31 g/mol
• Exact Mass: 268.121177757 g/mol
• Topological Polar Surface Area (TPSA): 66.20 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.5143	51.43%
Blood Brain Barrier	+	0.6629	66.29%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7919	79.19%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9770	97.70%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7534	75.34%
P-glycoprotein inhibitior	-	0.7651	76.51%
P-glycoprotein substrate	-	0.9467	94.67%
CYP3A4 substrate	-	0.6829	68.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7752	77.52%
CYP3A4 inhibition	-	0.6879	68.79%
CYP2C9 inhibition	-	0.9556	95.56%
CYP2C19 inhibition	-	0.8814	88.14%
CYP2D6 inhibition	-	0.9373	93.73%
CYP1A2 inhibition	+	0.5575	55.75%
CYP2C8 inhibition	-	0.9382	93.82%
CYP inhibitory promiscuity	-	0.8501	85.01%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8430	84.30%
Carcinogenicity (trinary)	Non-required	0.6859	68.59%
Eye corrosion	-	0.9938	99.38%
Eye irritation	-	0.6945	69.45%
Skin irritation	-	0.6933	69.33%
Skin corrosion	-	0.9724	97.24%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4718	47.18%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8928	89.28%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6438	64.38%
Acute Oral Toxicity (c)	III	0.5406	54.06%
Estrogen receptor binding	+	0.8266	82.66%
Androgen receptor binding	-	0.5295	52.95%
Thyroid receptor binding	+	0.7603	76.03%
Glucocorticoid receptor binding	+	0.8369	83.69%
Aromatase binding	+	0.8832	88.32%
PPAR gamma	+	0.7194	71.94%
Honey bee toxicity	-	0.9753	97.53%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.8710	87.10%

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	94.26%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.65%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.01%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.03%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.21%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.68%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.62%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.20%	99.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.39%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683026
• LOTUS: LTS0045977
• wikiData: Q104990971