Dibenzothiophene sulfoxide

Details

• Internal ID: 62bf3160-9a5b-4fa6-84a7-d5e9b3b7a66a
• Taxonomy: Organoheterocyclic compounds > Benzothiophenes > Dibenzothiophenes
• IUPAC Name: dibenzothiophene 5-oxide
• InChI: InChI=1S/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H
• InChI Key: NGDPCAMPVQYGCW-UHFFFAOYSA-N
• Popularity: 140 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₈OS
• Molecular Weight: 200.26 g/mol
• Exact Mass: 200.02958605 g/mol
• Topological Polar Surface Area (TPSA): 36.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1013-23-6
• Dibenzo[b,d]thiophene 5-oxide
• Dibenzothiophene-5-oxide
• Dibenzothiophene, 5-oxide
• Dibenzothiophene sulfoxide
• Dibenzothiophene S-oxide
• Dibenzothiopene 5-oxide
• DBTO
• MLS003106738
• CHEBI:23683
• 2J64H8M52D
• MFCD00046902
• NSC633010
• NSC-170577
• DBT-sulfoxide
• 83U
• dibenzothiophene oxide
• NSC 170577
• dibenzothiophene-S-oxide
• Dibenzothiophene-5-oxide?
• Dibenzo[b,d]thiophene5-oxide
• SCHEMBL205562
• UNII-2J64H8M52D
• CHEMBL335280
• dibenzo[b,d]thiophene, 5-oxide
• DTXSID5074422
• BAA01323
• c0057
• NSC170577
• AKOS005166936
• NSC-633010
• AS-37620
• SMR001821628
• SY056660
• CS-0155931
• C21149
• A921198
• J-000366
• Q27109805
• InChI=1/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.8562	85.62%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.6938	69.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9532	95.32%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8703	87.03%
P-glycoprotein inhibitior	-	0.9516	95.16%
P-glycoprotein substrate	-	0.9807	98.07%
CYP3A4 substrate	-	0.7204	72.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7049	70.49%
CYP3A4 inhibition	-	0.6954	69.54%
CYP2C9 inhibition	+	0.5378	53.78%
CYP2C19 inhibition	+	0.5622	56.22%
CYP2D6 inhibition	-	0.8043	80.43%
CYP1A2 inhibition	+	0.7545	75.45%
CYP2C8 inhibition	-	0.9458	94.58%
CYP inhibitory promiscuity	+	0.6094	60.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6154	61.54%
Carcinogenicity (trinary)	Non-required	0.4759	47.59%
Eye corrosion	-	0.8691	86.91%
Eye irritation	+	0.9958	99.58%
Skin irritation	-	0.6539	65.39%
Skin corrosion	-	0.9195	91.95%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7824	78.24%
Micronuclear	+	0.6798	67.98%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.5724	57.24%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.7332	73.32%
Acute Oral Toxicity (c)	III	0.6617	66.17%
Estrogen receptor binding	+	0.6337	63.37%
Androgen receptor binding	-	0.6554	65.54%
Thyroid receptor binding	-	0.5277	52.77%
Glucocorticoid receptor binding	-	0.7066	70.66%
Aromatase binding	+	0.5692	56.92%
PPAR gamma	-	0.5808	58.08%
Honey bee toxicity	-	0.8445	84.45%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9770	97.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.11%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.79%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.63%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13898
• LOTUS: LTS0088493
• wikiData: Q27109805