2-Phenylisoquinoline

Details

• Internal ID: 122c5ba3-b9de-44b6-89c4-3f608ae3a7ee
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Tertiary alkylarylamines
• IUPAC Name: 2-phenyl-1H-isoquinoline
• SMILES (Canonical): C1C2=CC=CC=C2C=CN1C3=CC=CC=C3
• SMILES (Isomeric): C1C2=CC=CC=C2C=CN1C3=CC=CC=C3
• InChI: InChI=1S/C15H13N/c1-2-8-15(9-3-1)16-11-10-13-6-4-5-7-14(13)12-16/h1-11H,12H2
• InChI Key: SCXBFXGVOQYURB-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₃N
• Molecular Weight: 207.27 g/mol
• Exact Mass: 207.104799419 g/mol
• Topological Polar Surface Area (TPSA): 3.20 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 2-phenyl-isoquinoline
• SCHEMBL1553150
• 2-Phenyl-1,2-dihydroisoquinoline
• SCXBFXGVOQYURB-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9772	97.72%
Caco-2	+	0.9720	97.20%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5662	56.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9530	95.30%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6340	63.40%
P-glycoprotein inhibitior	-	0.9712	97.12%
P-glycoprotein substrate	-	0.9381	93.81%
CYP3A4 substrate	-	0.6601	66.01%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	+	0.4312	43.12%
CYP3A4 inhibition	-	0.6265	62.65%
CYP2C9 inhibition	-	0.7183	71.83%
CYP2C19 inhibition	+	0.7318	73.18%
CYP2D6 inhibition	+	0.6561	65.61%
CYP1A2 inhibition	+	0.8808	88.08%
CYP2C8 inhibition	-	0.7910	79.10%
CYP inhibitory promiscuity	+	0.9581	95.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5384	53.84%
Eye corrosion	-	0.9511	95.11%
Eye irritation	+	0.9749	97.49%
Skin irritation	+	0.5410	54.10%
Skin corrosion	-	0.9077	90.77%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5405	54.05%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.8875	88.75%
skin sensitisation	-	0.7499	74.99%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6499	64.99%
Acute Oral Toxicity (c)	III	0.5209	52.09%
Estrogen receptor binding	+	0.8735	87.35%
Androgen receptor binding	-	0.7269	72.69%
Thyroid receptor binding	-	0.5763	57.63%
Glucocorticoid receptor binding	-	0.6426	64.26%
Aromatase binding	+	0.9283	92.83%
PPAR gamma	+	0.7514	75.14%
Honey bee toxicity	-	0.9788	97.88%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.8700	87.00%
Fish aquatic toxicity	+	0.9430	94.30%

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	87.69%	91.11%
CHEMBL240	Q12809	HERG	86.85%	89.76%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	86.47%	92.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.02%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.49%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	85.43%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	84.86%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.22%	96.09%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	80.52%	81.29%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.15%	96.25%

Plants that contains it

• Brassica juncea

Cross-Links

• PubChem: 5320529
• NPASS: NPC29188