(3S,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole

Details

• Internal ID: 674731db-05ec-4b9c-ae37-dbb9c8971a12
• Taxonomy: Organoheterocyclic compounds > Pyrrolopyrazoles
• IUPAC Name: (3S,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole
• SMILES (Canonical): C1CC2C(C=NN2C1)C3=CC=CC=C3
• SMILES (Isomeric): C1C[C@H]2[C@@H](C=NN2C1)C3=CC=CC=C3
• InChI: InChI=1S/C12H14N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9,11-12H,4,7-8H2/t11-,12-/m0/s1
• InChI Key: XJHPTHQMBVNRGO-RYUDHWBXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄N₂
• Molecular Weight: 186.25 g/mol
• Exact Mass: 186.115698455 g/mol
• Topological Polar Surface Area (TPSA): 15.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.9781	97.81%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.4437	44.37%
OATP2B1 inhibitior	-	0.8681	86.81%
OATP1B1 inhibitior	+	0.9609	96.09%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.9384	93.84%
P-glycoprotein inhibitior	-	0.9819	98.19%
P-glycoprotein substrate	-	0.9459	94.59%
CYP3A4 substrate	-	0.6800	68.00%
CYP2C9 substrate	+	0.5905	59.05%
CYP2D6 substrate	+	0.3557	35.57%
CYP3A4 inhibition	-	0.9043	90.43%
CYP2C9 inhibition	-	0.8121	81.21%
CYP2C19 inhibition	-	0.7128	71.28%
CYP2D6 inhibition	-	0.8491	84.91%
CYP1A2 inhibition	+	0.8972	89.72%
CYP2C8 inhibition	-	0.7926	79.26%
CYP inhibitory promiscuity	-	0.6011	60.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5689	56.89%
Eye corrosion	-	0.9378	93.78%
Eye irritation	-	0.8979	89.79%
Skin irritation	+	0.4932	49.32%
Skin corrosion	-	0.6796	67.96%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6831	68.31%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.7407	74.07%
skin sensitisation	-	0.8204	82.04%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4590	45.90%
Acute Oral Toxicity (c)	III	0.5735	57.35%
Estrogen receptor binding	-	0.8110	81.10%
Androgen receptor binding	-	0.5420	54.20%
Thyroid receptor binding	-	0.7574	75.74%
Glucocorticoid receptor binding	-	0.8897	88.97%
Aromatase binding	-	0.7296	72.96%
PPAR gamma	-	0.7865	78.65%
Honey bee toxicity	-	0.9815	98.15%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.6761	67.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.01%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	88.66%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.60%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.78%	96.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	85.88%	96.25%
CHEMBL2581	P07339	Cathepsin D	85.74%	98.95%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	84.06%	91.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.05%	97.09%
CHEMBL238	Q01959	Dopamine transporter	82.39%	95.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.48%	95.89%

Plants that contains it

• Newbouldia laevis

Cross-Links

• PubChem: 46914545
• LOTUS: LTS0105820
• wikiData: Q105328966