Wxazqtkztnngiv-uhfffaoysa-

Details

• Internal ID: 05ba9c1e-4178-4b01-ab8c-357be83d84ed
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]acetonitrile
• SMILES (Canonical): CC(=CCC1=CC2=C(C=C1)C(=CN2)CC#N)C
• SMILES (Isomeric): CC(=CCC1=CC2=C(C=C1)C(=CN2)CC#N)C
• InChI: InChI=1S/C15H16N2/c1-11(2)3-4-12-5-6-14-13(7-8-16)10-17-15(14)9-12/h3,5-6,9-10,17H,4,7H2,1-2H3
• InChI Key: WXAZQTKZTNNGIV-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆N₂
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.131348519 g/mol
• Topological Polar Surface Area (TPSA): 39.60 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL447000
• WXAZQTKZTNNGIV-UHFFFAOYSA-
• InChI=1/C15H16N2/c1-11(2)3-4-12-5-6-14-13(7-8-16)10-17-15(14)9-12/h3,5-6,9-10,17H,4,7H2,1-2H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.6012	60.12%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4429	44.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9272	92.72%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.7444	74.44%
P-glycoprotein inhibitior	-	0.9042	90.42%
P-glycoprotein substrate	-	0.6643	66.43%
CYP3A4 substrate	-	0.5218	52.18%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.6574	65.74%
CYP3A4 inhibition	-	0.5728	57.28%
CYP2C9 inhibition	+	0.6146	61.46%
CYP2C19 inhibition	+	0.6208	62.08%
CYP2D6 inhibition	+	0.5095	50.95%
CYP1A2 inhibition	+	0.7862	78.62%
CYP2C8 inhibition	-	0.7713	77.13%
CYP inhibitory promiscuity	+	0.7907	79.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6915	69.15%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.7010	70.10%
Skin irritation	-	0.6703	67.03%
Skin corrosion	-	0.8596	85.96%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8038	80.38%
Micronuclear	+	0.6259	62.59%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.6795	67.95%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7721	77.21%
Acute Oral Toxicity (c)	III	0.6575	65.75%
Estrogen receptor binding	+	0.6381	63.81%
Androgen receptor binding	-	0.7035	70.35%
Thyroid receptor binding	+	0.5735	57.35%
Glucocorticoid receptor binding	+	0.6709	67.09%
Aromatase binding	+	0.7351	73.51%
PPAR gamma	+	0.7754	77.54%
Honey bee toxicity	-	0.7003	70.03%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9563	95.63%

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	98.48%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.17%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.32%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.17%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.44%	96.09%
CHEMBL2535	P11166	Glucose transporter	90.05%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.05%	90.24%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.73%	85.30%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.49%	91.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.46%	83.10%
CHEMBL3401	O75469	Pregnane X receptor	83.05%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.88%	92.62%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.69%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.00%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11009616
• LOTUS: LTS0276430
• wikiData: Q77279145