(9R)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-ol

Details

• Internal ID: c941ef58-7ef3-4bb9-a9c9-9b8d572805b3
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: (9R)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-ol
• InChI: InChI=1S/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2/t11-/m1/s1
• InChI Key: RDWJAMWCGSWTQS-LLVKDONJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂N₂O
• Molecular Weight: 188.23 g/mol
• Exact Mass: 188.094963011 g/mol
• Topological Polar Surface Area (TPSA): 35.80 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.82
• 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	+	0.9818	98.18%
Caco-2	+	0.8541	85.41%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7276	72.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9543	95.43%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.7112	71.12%
BSEP inhibitior	-	0.8839	88.39%
P-glycoprotein inhibitior	-	0.9892	98.92%
P-glycoprotein substrate	-	0.8437	84.37%
CYP3A4 substrate	-	0.5449	54.49%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.7866	78.66%
CYP3A4 inhibition	-	0.8544	85.44%
CYP2C9 inhibition	-	0.8463	84.63%
CYP2C19 inhibition	-	0.8715	87.15%
CYP2D6 inhibition	-	0.7608	76.08%
CYP1A2 inhibition	+	0.7320	73.20%
CYP2C8 inhibition	-	0.8454	84.54%
CYP inhibitory promiscuity	-	0.8628	86.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6578	65.78%
Eye corrosion	-	0.9795	97.95%
Eye irritation	+	0.7145	71.45%
Skin irritation	-	0.7570	75.70%
Skin corrosion	-	0.8884	88.84%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4635	46.35%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	-	0.5819	58.19%
skin sensitisation	-	0.8631	86.31%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8078	80.78%
Acute Oral Toxicity (c)	II	0.5300	53.00%
Estrogen receptor binding	-	0.7071	70.71%
Androgen receptor binding	-	0.6435	64.35%
Thyroid receptor binding	-	0.7420	74.20%
Glucocorticoid receptor binding	-	0.8463	84.63%
Aromatase binding	-	0.7046	70.46%
PPAR gamma	+	0.6972	69.72%
Honey bee toxicity	-	0.9305	93.05%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	-	0.6175	61.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.13%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.57%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.92%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.86%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.47%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.38%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	83.06%	91.49%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.63%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.58%	86.33%

Plants that contains it

• Peganum harmala

Cross-Links

• PubChem: 906608
• LOTUS: LTS0175853
• wikiData: Q105234505