4-hydroxy-N-[3-[[3-(3-hydroxypropylamino)-3-sulfanylidenepropyl]amino]-3-sulfanylidenepropyl]benzenecarbothioamide

Details

• Internal ID: a0669be7-8886-4ab7-a022-8155744d175a
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 4-hydroxy-N-[3-[[3-(3-hydroxypropylamino)-3-sulfanylidenepropyl]amino]-3-sulfanylidenepropyl]benzenecarbothioamide
• InChI: InChI=1S/C16H23N3O2S3/c20-11-1-8-17-14(22)6-9-18-15(23)7-10-19-16(24)12-2-4-13(21)5-3-12/h2-5,20-21H,1,6-11H2,(H,17,22)(H,18,23)(H,19,24)
• InChI Key: DQOFRFZUWBHMHR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃N₃O₂S₃
• Molecular Weight: 385.60 g/mol
• Exact Mass: 385.09524051 g/mol
• Topological Polar Surface Area (TPSA): 173.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9879	98.79%
Caco-2	-	0.7970	79.70%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7442	74.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8133	81.33%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6161	61.61%
P-glycoprotein inhibitior	-	0.6820	68.20%
P-glycoprotein substrate	+	0.5158	51.58%
CYP3A4 substrate	-	0.6043	60.43%
CYP2C9 substrate	-	0.6054	60.54%
CYP2D6 substrate	-	0.7931	79.31%
CYP3A4 inhibition	-	0.8450	84.50%
CYP2C9 inhibition	-	0.8103	81.03%
CYP2C19 inhibition	-	0.7115	71.15%
CYP2D6 inhibition	-	0.6934	69.34%
CYP1A2 inhibition	+	0.5367	53.67%
CYP2C8 inhibition	+	0.5883	58.83%
CYP inhibitory promiscuity	-	0.6569	65.69%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6459	64.59%
Eye corrosion	-	0.9241	92.41%
Eye irritation	-	0.8677	86.77%
Skin irritation	-	0.6722	67.22%
Skin corrosion	-	0.9050	90.50%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6614	66.14%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5841	58.41%
skin sensitisation	-	0.7990	79.90%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6200	62.00%
Acute Oral Toxicity (c)	III	0.6427	64.27%
Estrogen receptor binding	+	0.7793	77.93%
Androgen receptor binding	-	0.6674	66.74%
Thyroid receptor binding	+	0.7976	79.76%
Glucocorticoid receptor binding	-	0.5062	50.62%
Aromatase binding	+	0.5414	54.14%
PPAR gamma	+	0.7165	71.65%
Honey bee toxicity	-	0.9477	94.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.7419	74.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.71%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	93.45%	98.35%
CHEMBL2581	P07339	Cathepsin D	90.74%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.35%	99.17%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	88.32%	85.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.80%	95.83%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.57%	97.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136177003
• LOTUS: LTS0006335
• wikiData: Q104987058