9-(Methylsulfonyl)nonylamine

Details

• Internal ID: 53271f51-9189-41de-9a8a-995d57ed6fa7
• Taxonomy: Organosulfur compounds > Sulfonyls > Sulfones
• IUPAC Name: 9-methylsulfonylnonan-1-amine
• SMILES (Canonical): CS(=O)(=O)CCCCCCCCCN
• SMILES (Isomeric): CS(=O)(=O)CCCCCCCCCN
• InChI: InChI=1S/C10H23NO2S/c1-14(12,13)10-8-6-4-2-3-5-7-9-11/h2-11H2,1H3
• InChI Key: KPWVOGVVWHEBEG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₃NO₂S
• Molecular Weight: 221.36 g/mol
• Exact Mass: 221.14495015 g/mol
• Topological Polar Surface Area (TPSA): 68.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9055	90.55%
Caco-2	+	0.6754	67.54%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.8334	83.34%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9697	96.97%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7717	77.17%
P-glycoprotein inhibitior	-	0.9563	95.63%
P-glycoprotein substrate	-	0.9108	91.08%
CYP3A4 substrate	-	0.7004	70.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4064	40.64%
CYP3A4 inhibition	-	0.9335	93.35%
CYP2C9 inhibition	-	0.8993	89.93%
CYP2C19 inhibition	-	0.8549	85.49%
CYP2D6 inhibition	-	0.9016	90.16%
CYP1A2 inhibition	-	0.8287	82.87%
CYP2C8 inhibition	-	0.9852	98.52%
CYP inhibitory promiscuity	-	0.9808	98.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5823	58.23%
Carcinogenicity (trinary)	Non-required	0.6892	68.92%
Eye corrosion	-	0.8207	82.07%
Eye irritation	+	0.5688	56.88%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.6941	69.41%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4907	49.07%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.6585	65.85%
skin sensitisation	-	0.7783	77.83%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.7201	72.01%
Acute Oral Toxicity (c)	III	0.6160	61.60%
Estrogen receptor binding	-	0.7768	77.68%
Androgen receptor binding	-	0.8423	84.23%
Thyroid receptor binding	+	0.5265	52.65%
Glucocorticoid receptor binding	-	0.6908	69.08%
Aromatase binding	-	0.8520	85.20%
PPAR gamma	-	0.5562	55.62%
Honey bee toxicity	-	0.9261	92.61%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.6847	68.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4581	P52732	Kinesin-like protein 1	91.26%	93.18%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.02%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.84%	96.95%
CHEMBL1952	P04818	Thymidylate synthase	86.50%	93.53%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.52%	91.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.95%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.05%	97.21%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.28%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	82.12%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.24%	97.29%

Plants that contains it

• Rorippa indica

Cross-Links

• PubChem: 101417644
• LOTUS: LTS0128295
• wikiData: Q105144416