1-Isothiocyanato-5-methylsulfonylpentan-3-ol

Details

• Internal ID: b10d5ae9-82a1-48ba-8500-3e313521720a
• Taxonomy: Organosulfur compounds > Sulfonyls > Sulfones
• IUPAC Name: 1-isothiocyanato-5-methylsulfonylpentan-3-ol
• SMILES (Canonical): CS(=O)(=O)CCC(CCN=C=S)O
• SMILES (Isomeric): CS(=O)(=O)CCC(CCN=C=S)O
• InChI: InChI=1S/C7H13NO3S2/c1-13(10,11)5-3-7(9)2-4-8-6-12/h7,9H,2-5H2,1H3
• InChI Key: CKHWVIWXGBOEMP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NO₃S₂
• Molecular Weight: 223.30 g/mol
• Exact Mass: 223.03368562 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.27
• H-Bond Acceptor: 5
• 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	+	0.8777	87.77%
Caco-2	+	0.6709	67.09%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5185	51.85%
OATP2B1 inhibitior	-	0.8469	84.69%
OATP1B1 inhibitior	+	0.9404	94.04%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9402	94.02%
P-glycoprotein inhibitior	-	0.9614	96.14%
P-glycoprotein substrate	-	0.9043	90.43%
CYP3A4 substrate	-	0.6015	60.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7370	73.70%
CYP3A4 inhibition	-	0.9817	98.17%
CYP2C9 inhibition	-	0.8580	85.80%
CYP2C19 inhibition	-	0.8199	81.99%
CYP2D6 inhibition	-	0.9037	90.37%
CYP1A2 inhibition	-	0.7950	79.50%
CYP2C8 inhibition	-	0.9826	98.26%
CYP inhibitory promiscuity	-	0.9868	98.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.5605	56.05%
Carcinogenicity (trinary)	Non-required	0.6726	67.26%
Eye corrosion	-	0.9132	91.32%
Eye irritation	-	0.6078	60.78%
Skin irritation	-	0.7265	72.65%
Skin corrosion	-	0.8333	83.33%
Ames mutagenesis	+	0.5009	50.09%
Human Ether-a-go-go-Related Gene inhibition	-	0.5777	57.77%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5570	55.70%
skin sensitisation	-	0.7723	77.23%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6560	65.60%
Acute Oral Toxicity (c)	III	0.6161	61.61%
Estrogen receptor binding	-	0.7505	75.05%
Androgen receptor binding	-	0.8778	87.78%
Thyroid receptor binding	-	0.6425	64.25%
Glucocorticoid receptor binding	-	0.8739	87.39%
Aromatase binding	-	0.8789	87.89%
PPAR gamma	-	0.8448	84.48%
Honey bee toxicity	-	0.7924	79.24%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.6397	63.97%

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	91.90%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.27%	96.00%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.96%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.09%	96.38%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.76%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	81.20%	94.73%

Plants that contains it

• Elaphoglossum spatulatum
• Erysimum cuspidatum
• Erysimum rhaeticum

Cross-Links

• PubChem: 162882531
• LOTUS: LTS0094548
• wikiData: Q105171083