1-amino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one

Details

• Internal ID: 85b0d86e-4df8-43e2-9b4c-4ab3fa6ca1e4
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones
• IUPAC Name: 1-amino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
• InChI: InChI=1S/C7H11N3O/c8-7-9-6(11)4-5-2-1-3-10(5)7/h5H,1-4H2,(H2,8,9,11)
• InChI Key: HBGSUOAVQMQYCX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₁N₃O
• Molecular Weight: 153.18 g/mol
• Exact Mass: 153.090211983 g/mol
• Topological Polar Surface Area (TPSA): 58.70 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.30
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.4898	48.98%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5095	50.95%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9689	96.89%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8687	86.87%
P-glycoprotein inhibitior	-	0.9826	98.26%
P-glycoprotein substrate	-	0.8205	82.05%
CYP3A4 substrate	-	0.6178	61.78%
CYP2C9 substrate	-	0.8206	82.06%
CYP2D6 substrate	-	0.8038	80.38%
CYP3A4 inhibition	-	0.9910	99.10%
CYP2C9 inhibition	-	0.9216	92.16%
CYP2C19 inhibition	-	0.9394	93.94%
CYP2D6 inhibition	-	0.9030	90.30%
CYP1A2 inhibition	-	0.7538	75.38%
CYP2C8 inhibition	-	0.9869	98.69%
CYP inhibitory promiscuity	-	0.9907	99.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6179	61.79%
Eye corrosion	-	0.9738	97.38%
Eye irritation	+	0.7484	74.84%
Skin irritation	-	0.7622	76.22%
Skin corrosion	-	0.8891	88.91%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6616	66.16%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8745	87.45%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.7013	70.13%
Acute Oral Toxicity (c)	III	0.5730	57.30%
Estrogen receptor binding	-	0.8795	87.95%
Androgen receptor binding	-	0.7441	74.41%
Thyroid receptor binding	-	0.8295	82.95%
Glucocorticoid receptor binding	-	0.6326	63.26%
Aromatase binding	-	0.7006	70.06%
PPAR gamma	-	0.7364	73.64%
Honey bee toxicity	-	0.9167	91.67%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.9062	90.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.38%	95.89%
CHEMBL1978	P11511	Cytochrome P450 19A1	90.49%	91.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.12%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.30%	98.95%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.64%	99.18%
CHEMBL3384	Q16512	Protein kinase N1	87.43%	80.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.25%	95.56%
CHEMBL238	Q01959	Dopamine transporter	84.16%	95.88%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.11%	93.04%
CHEMBL3012	Q13946	Phosphodiesterase 7A	83.37%	99.29%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.21%	98.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.78%	96.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.74%	94.78%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.33%	98.46%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.64%	92.94%

Plants that contains it

• Actaea racemosa

Cross-Links

• PubChem: 101467165
• LOTUS: LTS0170036
• wikiData: Q105025275