Acremine S

Details

• Internal ID: aad4c7d1-d595-414a-bd47-b8b0f894faa1
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2-[5-(hydroxymethyl)-1-benzofuran-2-yl]propan-2-ol
• InChI: InChI=1S/C12H14O3/c1-12(2,14)11-6-9-5-8(7-13)3-4-10(9)15-11/h3-6,13-14H,7H2,1-2H3
• InChI Key: CBBKDEHVIWWZFV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.094294304 g/mol
• Topological Polar Surface Area (TPSA): 53.60 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9831	98.31%
Caco-2	+	0.5858	58.58%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5897	58.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8843	88.43%
OATP1B3 inhibitior	+	0.9249	92.49%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9255	92.55%
P-glycoprotein inhibitior	-	0.9048	90.48%
P-glycoprotein substrate	-	0.8929	89.29%
CYP3A4 substrate	-	0.6066	60.66%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.7416	74.16%
CYP3A4 inhibition	-	0.8966	89.66%
CYP2C9 inhibition	-	0.7399	73.99%
CYP2C19 inhibition	-	0.6538	65.38%
CYP2D6 inhibition	-	0.8909	89.09%
CYP1A2 inhibition	+	0.5437	54.37%
CYP2C8 inhibition	-	0.7949	79.49%
CYP inhibitory promiscuity	+	0.5621	56.21%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7817	78.17%
Carcinogenicity (trinary)	Non-required	0.5083	50.83%
Eye corrosion	-	0.9694	96.94%
Eye irritation	+	0.6663	66.63%
Skin irritation	-	0.7061	70.61%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7359	73.59%
Micronuclear	-	0.6641	66.41%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.5883	58.83%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6426	64.26%
Acute Oral Toxicity (c)	III	0.6833	68.33%
Estrogen receptor binding	+	0.5651	56.51%
Androgen receptor binding	+	0.6448	64.48%
Thyroid receptor binding	-	0.5542	55.42%
Glucocorticoid receptor binding	-	0.5118	51.18%
Aromatase binding	+	0.5452	54.52%
PPAR gamma	-	0.6214	62.14%
Honey bee toxicity	-	0.9411	94.11%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.4119	41.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.17%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.62%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.18%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.05%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.09%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.39%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.38%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101884068
• LOTUS: LTS0237154
• wikiData: Q75067798