Sulfurous acid, nonyl 2-propyl ester

Details

• Internal ID: 29703373-be36-4734-851d-201e6088c07b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds
• IUPAC Name: nonyl propan-2-yl sulfite
• SMILES (Canonical): CCCCCCCCCOS(=O)OC(C)C
• SMILES (Isomeric): CCCCCCCCCOS(=O)OC(C)C
• InChI: InChI=1S/C12H26O3S/c1-4-5-6-7-8-9-10-11-14-16(13)15-12(2)3/h12H,4-11H2,1-3H3
• InChI Key: VNJPNCNTXDKLLQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₆O₃S
• Molecular Weight: 250.40 g/mol
• Exact Mass: 250.16026586 g/mol
• Topological Polar Surface Area (TPSA): 54.70 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.76
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• VNJPNCNTXDKLLQ-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.8924	89.24%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4241	42.41%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9217	92.17%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8171	81.71%
P-glycoprotein inhibitior	-	0.9055	90.55%
P-glycoprotein substrate	-	0.8502	85.02%
CYP3A4 substrate	-	0.5745	57.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6901	69.01%
CYP3A4 inhibition	-	0.9618	96.18%
CYP2C9 inhibition	-	0.8440	84.40%
CYP2C19 inhibition	-	0.7752	77.52%
CYP2D6 inhibition	-	0.9012	90.12%
CYP1A2 inhibition	-	0.8051	80.51%
CYP2C8 inhibition	-	0.8966	89.66%
CYP inhibitory promiscuity	-	0.7631	76.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6996	69.96%
Carcinogenicity (trinary)	Non-required	0.6457	64.57%
Eye corrosion	-	0.7828	78.28%
Eye irritation	+	0.8397	83.97%
Skin irritation	-	0.7023	70.23%
Skin corrosion	-	0.7730	77.30%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7999	79.99%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5982	59.82%
skin sensitisation	+	0.7572	75.72%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.6483	64.83%
Acute Oral Toxicity (c)	III	0.6700	67.00%
Estrogen receptor binding	-	0.7480	74.80%
Androgen receptor binding	-	0.7294	72.94%
Thyroid receptor binding	+	0.6158	61.58%
Glucocorticoid receptor binding	-	0.5918	59.18%
Aromatase binding	-	0.5960	59.60%
PPAR gamma	-	0.7231	72.31%
Honey bee toxicity	-	0.8834	88.34%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5984	59.84%
Fish aquatic toxicity	+	0.9652	96.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.31%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.09%	85.94%
CHEMBL2581	P07339	Cathepsin D	94.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.00%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	92.54%	87.45%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.50%	90.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.42%	97.25%
CHEMBL1907	P15144	Aminopeptidase N	89.49%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.54%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.13%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.54%	92.86%
CHEMBL230	P35354	Cyclooxygenase-2	86.01%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	82.49%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.11%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.43%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.08%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.04%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.38%	91.81%

Plants that contains it

• Hedychium yunnanense

Cross-Links

• PubChem: 6420392
• NPASS: NPC115196