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N-isopentylmethanesulfinamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 2a592d98-36e6-458f-a4d0-7422498038eb
Taxonomy Organic acids and derivatives > Sulfinic acids and derivatives > Sulfinic acid amides
IUPAC Name N-(3-methylbutyl)methanesulfinamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C6H15NOS/c1-6(2)4-5-7-9(3)8/h6-7H,4-5H2,1-3H3
InChI Key JHQRXBPSJKWMKP-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C6H15NOS
Molecular Weight 149.26 g/mol
Exact Mass 149.08743528 g/mol
Topological Polar Surface Area (TPSA) 48.30 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.92
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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RefChem:163611
N-Isopentylmethanesulphinamide
N-(3-methylbutyl)methanesulfinamide
N-(3-Methylbutyl)methanesulphinamide
DTXSID501376316
2170864-61-4

2D Structure

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2D Structure of N-isopentylmethanesulfinamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9792 97.92%
Caco-2 + 0.5303 53.03%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.8286 82.86%
Subcellular localzation Lysosomes 0.7094 70.94%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.9608 96.08%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.9362 93.62%
P-glycoprotein inhibitior - 0.9846 98.46%
P-glycoprotein substrate - 0.7484 74.84%
CYP3A4 substrate - 0.6649 66.49%
CYP2C9 substrate + 0.6131 61.31%
CYP2D6 substrate - 0.7888 78.88%
CYP3A4 inhibition - 0.9622 96.22%
CYP2C9 inhibition - 0.8408 84.08%
CYP2C19 inhibition - 0.7288 72.88%
CYP2D6 inhibition - 0.8839 88.39%
CYP1A2 inhibition - 0.7219 72.19%
CYP2C8 inhibition - 0.9938 99.38%
CYP inhibitory promiscuity - 0.9124 91.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5996 59.96%
Carcinogenicity (trinary) Non-required 0.6077 60.77%
Eye corrosion - 0.8971 89.71%
Eye irritation + 0.9279 92.79%
Skin irritation - 0.6573 65.73%
Skin corrosion - 0.7351 73.51%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7537 75.37%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.7848 78.48%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.7778 77.78%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.6215 62.15%
Acute Oral Toxicity (c) III 0.5571 55.71%
Estrogen receptor binding - 0.9340 93.40%
Androgen receptor binding - 0.8320 83.20%
Thyroid receptor binding - 0.7987 79.87%
Glucocorticoid receptor binding - 0.9484 94.84%
Aromatase binding - 0.8608 86.08%
PPAR gamma - 0.9466 94.66%
Honey bee toxicity - 0.8854 88.54%
Biodegradation + 0.6500 65.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.7471 74.71%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 90.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.49% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 81.48% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.40% 90.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.58% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 146684645
LOTUS LTS0050309
wikiData Q105128172