10-Amino-3-methoxyphenanthren-4-ol

Details

• Internal ID: 530a679a-08ee-4a9a-b575-f69143fa5838
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 10-amino-3-methoxyphenanthren-4-ol
• InChI: InChI=1S/C15H13NO2/c1-18-13-7-6-11-12(16)8-9-4-2-3-5-10(9)14(11)15(13)17/h2-8,17H,16H2,1H3
• InChI Key: IQVBBWIJQKORTD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₃NO₂
• Molecular Weight: 239.27 g/mol
• Exact Mass: 239.094628657 g/mol
• Topological Polar Surface Area (TPSA): 55.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.8800	88.00%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Nucleus	0.5748	57.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9303	93.03%
OATP1B3 inhibitior	+	0.9625	96.25%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5946	59.46%
P-glycoprotein inhibitior	-	0.8317	83.17%
P-glycoprotein substrate	-	0.7234	72.34%
CYP3A4 substrate	-	0.5300	53.00%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	+	0.5845	58.45%
CYP3A4 inhibition	-	0.5071	50.71%
CYP2C9 inhibition	-	0.6571	65.71%
CYP2C19 inhibition	+	0.5769	57.69%
CYP2D6 inhibition	-	0.9470	94.70%
CYP1A2 inhibition	+	0.7107	71.07%
CYP2C8 inhibition	+	0.6515	65.15%
CYP inhibitory promiscuity	+	0.6900	69.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8038	80.38%
Carcinogenicity (trinary)	Warning	0.4381	43.81%
Eye corrosion	-	0.9922	99.22%
Eye irritation	+	0.8709	87.09%
Skin irritation	-	0.7689	76.89%
Skin corrosion	-	0.8946	89.46%
Ames mutagenesis	+	0.8063	80.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.7521	75.21%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7787	77.87%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7003	70.03%
Acute Oral Toxicity (c)	III	0.6312	63.12%
Estrogen receptor binding	+	0.9681	96.81%
Androgen receptor binding	+	0.8174	81.74%
Thyroid receptor binding	+	0.7855	78.55%
Glucocorticoid receptor binding	+	0.9420	94.20%
Aromatase binding	+	0.8601	86.01%
PPAR gamma	+	0.7674	76.74%
Honey bee toxicity	-	0.9098	90.98%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6651	66.51%
Fish aquatic toxicity	+	0.7627	76.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.93%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	92.45%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.00%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.78%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.60%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.46%	86.33%
CHEMBL2535	P11166	Glucose transporter	86.40%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.82%	95.50%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	83.32%	95.48%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.23%	89.62%
CHEMBL240	Q12809	HERG	80.49%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.02%	99.17%

Plants that contains it

• Piper wightii

Cross-Links

• PubChem: 163194345
• LOTUS: LTS0173575
• wikiData: Q105118614