Withasomnine

Details

• Internal ID: 6bb2288f-dc42-45e6-84c0-32bf4d9ab24a
• Taxonomy: Organoheterocyclic compounds > Azoles > Pyrazoles > Phenylpyrazoles
• IUPAC Name: 3-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
• InChI: InChI=1S/C12H12N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9H,4,7-8H2
• InChI Key: FOJCJLSJZFQCID-UHFFFAOYSA-N
• Popularity: 57 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂N₂
• Molecular Weight: 184.24 g/mol
• Exact Mass: 184.100048391 g/mol
• Topological Polar Surface Area (TPSA): 17.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 3-Phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
• 10183-74-1
• DTXSID00331987
• 3-phenyl-5,6-dihydro-4H-pyrrolo(1,2-b)pyrazole
• RefChem:194934
• DTXCID30283081
• C10625
• 4H-Pyrrolo[1,2-b]pyrazole, 5,6-dihydro-3-phenyl-
• AC1L9DKB
• CTK8G4410
• SCHEMBL30378215
• CHEBI:10042
• FOJCJLSJZFQCID-UHFFFAOYSA-N
• H38548
• 3-Phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole #
• Q27108562
• Z3484478029

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.9586	95.86%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5372	53.72%
OATP2B1 inhibitior	-	0.8674	86.74%
OATP1B1 inhibitior	+	0.9700	97.00%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.8682	86.82%
P-glycoprotein inhibitior	-	0.9813	98.13%
P-glycoprotein substrate	-	0.9123	91.23%
CYP3A4 substrate	-	0.6875	68.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7627	76.27%
CYP3A4 inhibition	-	0.8471	84.71%
CYP2C9 inhibition	-	0.6864	68.64%
CYP2C19 inhibition	-	0.5402	54.02%
CYP2D6 inhibition	-	0.8944	89.44%
CYP1A2 inhibition	+	0.9160	91.60%
CYP2C8 inhibition	-	0.7609	76.09%
CYP inhibitory promiscuity	+	0.6381	63.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5971	59.71%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.6262	62.62%
Skin irritation	-	0.5136	51.36%
Skin corrosion	-	0.9082	90.82%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5166	51.66%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5301	53.01%
skin sensitisation	-	0.8817	88.17%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6663	66.63%
Acute Oral Toxicity (c)	III	0.4783	47.83%
Estrogen receptor binding	-	0.5114	51.14%
Androgen receptor binding	-	0.6263	62.63%
Thyroid receptor binding	-	0.6257	62.57%
Glucocorticoid receptor binding	-	0.8798	87.98%
Aromatase binding	-	0.6355	63.55%
PPAR gamma	+	0.5661	56.61%
Honey bee toxicity	-	0.9497	94.97%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.7817	78.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.74%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.87%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	90.13%	96.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.85%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.06%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.68%	96.09%
CHEMBL2094121	P14867	GABA-A receptor; alpha-1/beta-3/gamma-2	85.13%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	84.17%	90.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.70%	93.81%
CHEMBL4267	P37173	TGF-beta receptor type II	81.79%	88.18%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.07%	94.08%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.84%	98.33%

Plants that contains it

• Discopodium penninervium
• Elytraria acaulis
• Newbouldia laevis
• Withania somnifera

Cross-Links

• PubChem: 442877
• LOTUS: LTS0203985
• wikiData: Q27108562