3-[(1Z,3E)-2-isocyano-5-methylhexa-1,3,5-trienyl]-1-methylindole

Details

• Internal ID: d6ce2ce7-e1c9-4d2d-a6d8-bb2f6e106286
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > N-alkylindoles
• IUPAC Name: 3-[(1Z,3E)-2-isocyano-5-methylhexa-1,3,5-trienyl]-1-methylindole
• InChI: InChI=1S/C17H16N2/c1-13(2)9-10-15(18-3)11-14-12-19(4)17-8-6-5-7-16(14)17/h5-12H,1H2,2,4H3/b10-9+,15-11-
• InChI Key: QSCPJCBDMLZEIG-RKVFCIRRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆N₂
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.131348519 g/mol
• Topological Polar Surface Area (TPSA): 9.30 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.57
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8947	89.47%
Caco-2	+	0.9166	91.66%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4896	48.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9021	90.21%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8151	81.51%
P-glycoprotein inhibitior	-	0.8435	84.35%
P-glycoprotein substrate	-	0.7585	75.85%
CYP3A4 substrate	+	0.5429	54.29%
CYP2C9 substrate	+	0.7952	79.52%
CYP2D6 substrate	-	0.8363	83.63%
CYP3A4 inhibition	-	0.6430	64.30%
CYP2C9 inhibition	-	0.5963	59.63%
CYP2C19 inhibition	-	0.5064	50.64%
CYP2D6 inhibition	-	0.7016	70.16%
CYP1A2 inhibition	+	0.5687	56.87%
CYP2C8 inhibition	-	0.6473	64.73%
CYP inhibitory promiscuity	+	0.7566	75.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8910	89.10%
Carcinogenicity (trinary)	Non-required	0.5016	50.16%
Eye corrosion	-	0.9276	92.76%
Eye irritation	-	0.6303	63.03%
Skin irritation	-	0.6429	64.29%
Skin corrosion	-	0.9084	90.84%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6781	67.81%
Micronuclear	+	0.8059	80.59%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.7986	79.86%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7113	71.13%
Acute Oral Toxicity (c)	III	0.6662	66.62%
Estrogen receptor binding	+	0.9131	91.31%
Androgen receptor binding	+	0.6640	66.40%
Thyroid receptor binding	+	0.7731	77.31%
Glucocorticoid receptor binding	+	0.6535	65.35%
Aromatase binding	+	0.6377	63.77%
PPAR gamma	-	0.4860	48.60%
Honey bee toxicity	-	0.8768	87.68%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8998	89.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.79%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.22%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	88.28%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.84%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.22%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.02%	86.33%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	82.56%	88.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.09%	96.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.11%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	80.67%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15410414
• LOTUS: LTS0142254
• wikiData: Q105226870