Pimprinol B

Details

• Internal ID: 43edebff-33b1-489f-ba8f-03ba2aec835d
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 1-[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-2-methylpropan-2-ol
• InChI: InChI=1S/C15H16N2O2/c1-15(2,18)7-14-17-9-13(19-14)11-8-16-12-6-4-3-5-10(11)12/h3-6,8-9,16,18H,7H2,1-2H3
• InChI Key: IAKSPNXJJAJCPD-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆N₂O₂
• Molecular Weight: 256.30 g/mol
• Exact Mass: 256.121177757 g/mol
• Topological Polar Surface Area (TPSA): 62.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.5844	58.44%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4458	44.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8984	89.84%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5165	51.65%
P-glycoprotein inhibitior	-	0.8774	87.74%
P-glycoprotein substrate	-	0.7121	71.21%
CYP3A4 substrate	+	0.5726	57.26%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7056	70.56%
CYP3A4 inhibition	-	0.9380	93.80%
CYP2C9 inhibition	-	0.7655	76.55%
CYP2C19 inhibition	-	0.6537	65.37%
CYP2D6 inhibition	-	0.8758	87.58%
CYP1A2 inhibition	-	0.7246	72.46%
CYP2C8 inhibition	+	0.6854	68.54%
CYP inhibitory promiscuity	-	0.5978	59.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6087	60.87%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.7196	71.96%
Skin irritation	-	0.7848	78.48%
Skin corrosion	-	0.9288	92.88%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8241	82.41%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.8278	82.78%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8647	86.47%
Acute Oral Toxicity (c)	III	0.6023	60.23%
Estrogen receptor binding	+	0.7646	76.46%
Androgen receptor binding	-	0.4921	49.21%
Thyroid receptor binding	+	0.8961	89.61%
Glucocorticoid receptor binding	+	0.7643	76.43%
Aromatase binding	+	0.8162	81.62%
PPAR gamma	+	0.6872	68.72%
Honey bee toxicity	-	0.9301	93.01%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.8413	84.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.84%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.54%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.04%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	91.05%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	91.03%	93.65%
CHEMBL2581	P07339	Cathepsin D	89.97%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.44%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.98%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	86.18%	91.49%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.85%	95.56%
CHEMBL2535	P11166	Glucose transporter	85.82%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.97%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.08%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	83.41%	97.79%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.77%	96.39%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.17%	88.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 60149300
• LOTUS: LTS0231702
• wikiData: Q77513055