2'-Methylsattazolin

Details

• Internal ID: 912a7b11-9bd1-4ff9-99aa-c6f6f0b67a7e
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 1-(1H-indol-3-yl)-2-methoxy-5-methylhexan-3-one
• InChI: InChI=1S/C16H21NO2/c1-11(2)8-15(18)16(19-3)9-12-10-17-14-7-5-4-6-13(12)14/h4-7,10-11,16-17H,8-9H2,1-3H3
• InChI Key: IOCIZGGXXCGMCP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₁NO₂
• Molecular Weight: 259.34 g/mol
• Exact Mass: 259.157228913 g/mol
• Topological Polar Surface Area (TPSA): 42.10 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.34
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8906	89.06%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5112	51.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9424	94.24%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.8635	86.35%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5157	51.57%
P-glycoprotein inhibitior	-	0.9061	90.61%
P-glycoprotein substrate	-	0.7542	75.42%
CYP3A4 substrate	+	0.5242	52.42%
CYP2C9 substrate	-	0.6257	62.57%
CYP2D6 substrate	-	0.7065	70.65%
CYP3A4 inhibition	-	0.5345	53.45%
CYP2C9 inhibition	-	0.7081	70.81%
CYP2C19 inhibition	+	0.6006	60.06%
CYP2D6 inhibition	-	0.8481	84.81%
CYP1A2 inhibition	+	0.7161	71.61%
CYP2C8 inhibition	-	0.8173	81.73%
CYP inhibitory promiscuity	+	0.6044	60.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5837	58.37%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.8704	87.04%
Skin irritation	-	0.7814	78.14%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8274	82.74%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7857	78.57%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5767	57.67%
Acute Oral Toxicity (c)	III	0.6399	63.99%
Estrogen receptor binding	-	0.7449	74.49%
Androgen receptor binding	-	0.6237	62.37%
Thyroid receptor binding	-	0.6620	66.20%
Glucocorticoid receptor binding	-	0.6443	64.43%
Aromatase binding	-	0.6198	61.98%
PPAR gamma	-	0.9002	90.02%
Honey bee toxicity	-	0.8632	86.32%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7304	73.04%
Fish aquatic toxicity	+	0.8057	80.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.00%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.89%	95.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.65%	83.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.80%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	86.30%	90.20%
CHEMBL2535	P11166	Glucose transporter	86.12%	98.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.11%	88.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.96%	92.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.70%	96.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.12%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.36%	94.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.36%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10848878
• LOTUS: LTS0026980
• wikiData: Q77491228