(NE)-N-[2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]ethylidene]hydroxylamine

Details

• Internal ID: 8f181c52-0ddd-4001-95e4-d65c4ae1bbce
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: (NE)-N-[2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]ethylidene]hydroxylamine
• SMILES (Canonical): CC(=CCC1=CC2=C(C=C1)C(=CN2)CC=NO)C
• SMILES (Isomeric): CC(=CCC1=CC2=C(C=C1)C(=CN2)C/C=N/O)C
• InChI: InChI=1S/C15H18N2O/c1-11(2)3-4-12-5-6-14-13(7-8-17-18)10-16-15(14)9-12/h3,5-6,8-10,16,18H,4,7H2,1-2H3/b17-8+
• InChI Key: DBTCDTYONKJKNS-CAOOACKPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈N₂O
• Molecular Weight: 242.32 g/mol
• Exact Mass: 242.141913202 g/mol
• Topological Polar Surface Area (TPSA): 48.40 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 2
• 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	+	0.9774	97.74%
Caco-2	-	0.5431	54.31%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.3925	39.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6817	68.17%
P-glycoprotein inhibitior	-	0.9330	93.30%
P-glycoprotein substrate	-	0.6774	67.74%
CYP3A4 substrate	-	0.5612	56.12%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.7391	73.91%
CYP3A4 inhibition	-	0.5557	55.57%
CYP2C9 inhibition	-	0.5593	55.93%
CYP2C19 inhibition	+	0.6316	63.16%
CYP2D6 inhibition	-	0.6943	69.43%
CYP1A2 inhibition	+	0.7531	75.31%
CYP2C8 inhibition	-	0.7307	73.07%
CYP inhibitory promiscuity	+	0.7598	75.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5510	55.10%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.7567	75.67%
Skin irritation	-	0.7243	72.43%
Skin corrosion	-	0.8984	89.84%
Ames mutagenesis	-	0.5378	53.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7487	74.87%
Micronuclear	+	0.7259	72.59%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.6889	68.89%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8180	81.80%
Acute Oral Toxicity (c)	III	0.6157	61.57%
Estrogen receptor binding	+	0.6452	64.52%
Androgen receptor binding	-	0.7186	71.86%
Thyroid receptor binding	+	0.6459	64.59%
Glucocorticoid receptor binding	+	0.6367	63.67%
Aromatase binding	+	0.7565	75.65%
PPAR gamma	+	0.7909	79.09%
Honey bee toxicity	-	0.8452	84.52%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8919	89.19%

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	98.67%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.42%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.23%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.32%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.35%	96.09%
CHEMBL2535	P11166	Glucose transporter	87.20%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.65%	95.89%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.89%	83.10%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.80%	90.24%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.10%	97.28%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.83%	85.30%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10105794
• LOTUS: LTS0197245
• wikiData: Q105214141