(2R,4R,8aS)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine

Details

• Internal ID: 0f3a11da-17f2-45cd-a310-925cdf9a9e22
• Taxonomy: Organoheterocyclic compounds > Azacyclic compounds > Dithiazinanes > 1,3,5-dithiazinanes
• IUPAC Name: (2R,4R,8aS)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
• SMILES (Canonical): CC1N2CCCC2SC(S1)C
• SMILES (Isomeric): C[C@@H]1N2CCC[C@@H]2S[C@@H](S1)C
• InChI: InChI=1S/C8H15NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m1/s1
• InChI Key: OJEOXDLLIADRBL-PRJMDXOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅NS₂
• Molecular Weight: 189.30 g/mol
• Exact Mass: 189.06459183 g/mol
• Topological Polar Surface Area (TPSA): 53.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9830	98.30%
Caco-2	+	0.8443	84.43%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.8331	83.31%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9576	95.76%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.9264	92.64%
P-glycoprotein inhibitior	-	0.9801	98.01%
P-glycoprotein substrate	-	0.9136	91.36%
CYP3A4 substrate	-	0.6104	61.04%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.7454	74.54%
CYP3A4 inhibition	-	0.9897	98.97%
CYP2C9 inhibition	-	0.8851	88.51%
CYP2C19 inhibition	-	0.6523	65.23%
CYP2D6 inhibition	-	0.7565	75.65%
CYP1A2 inhibition	+	0.6752	67.52%
CYP2C8 inhibition	-	0.9877	98.77%
CYP inhibitory promiscuity	-	0.6886	68.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6717	67.17%
Eye corrosion	-	0.8833	88.33%
Eye irritation	+	0.7946	79.46%
Skin irritation	-	0.5537	55.37%
Skin corrosion	-	0.5209	52.09%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7403	74.03%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6210	62.10%
skin sensitisation	-	0.8353	83.53%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6823	68.23%
Acute Oral Toxicity (c)	III	0.5767	57.67%
Estrogen receptor binding	-	0.8421	84.21%
Androgen receptor binding	-	0.5910	59.10%
Thyroid receptor binding	-	0.7221	72.21%
Glucocorticoid receptor binding	-	0.7752	77.52%
Aromatase binding	-	0.8535	85.35%
PPAR gamma	-	0.8146	81.46%
Honey bee toxicity	-	0.9134	91.34%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	-	0.4084	40.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.28%	97.25%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.50%	99.18%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.22%	96.09%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	88.38%	98.46%
CHEMBL2581	P07339	Cathepsin D	88.16%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.05%	92.94%
CHEMBL3012	Q13946	Phosphodiesterase 7A	84.77%	99.29%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.61%	98.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.76%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.21%	95.89%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.16%	95.27%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162845626
• LOTUS: LTS0061030
• wikiData: Q105193033