(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[c]pyridine-4-carbaldehyde

Details

• Internal ID: baced1d7-e4ec-47cb-8326-83d29298a82d
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridine carboxaldehydes
• IUPAC Name: (7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[c]pyridine-4-carbaldehyde
• SMILES (Canonical): CC1(CCC2=C1C=NC=C2C=O)O
• SMILES (Isomeric): C[C@@]1(CCC2=C1C=NC=C2C=O)O
• InChI: InChI=1S/C10H11NO2/c1-10(13)3-2-8-7(6-12)4-11-5-9(8)10/h4-6,13H,2-3H2,1H3/t10-/m0/s1
• InChI Key: ZROFCYDNTNIACK-JTQLQIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁NO₂
• Molecular Weight: 177.20 g/mol
• Exact Mass: 177.078978594 g/mol
• Topological Polar Surface Area (TPSA): 50.20 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6589	65.89%
Blood Brain Barrier	+	0.7379	73.79%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6465	64.65%
OATP2B1 inhibitior	-	0.8639	86.39%
OATP1B1 inhibitior	+	0.8616	86.16%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8730	87.30%
P-glycoprotein inhibitior	-	0.9714	97.14%
P-glycoprotein substrate	-	0.9408	94.08%
CYP3A4 substrate	-	0.5600	56.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8345	83.45%
CYP3A4 inhibition	-	0.5740	57.40%
CYP2C9 inhibition	-	0.8960	89.60%
CYP2C19 inhibition	-	0.7149	71.49%
CYP2D6 inhibition	-	0.9362	93.62%
CYP1A2 inhibition	+	0.6166	61.66%
CYP2C8 inhibition	-	0.7842	78.42%
CYP inhibitory promiscuity	-	0.9358	93.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5444	54.44%
Eye corrosion	-	0.9831	98.31%
Eye irritation	+	0.7628	76.28%
Skin irritation	-	0.5363	53.63%
Skin corrosion	-	0.8458	84.58%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6127	61.27%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5417	54.17%
skin sensitisation	-	0.7199	71.99%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5255	52.55%
Acute Oral Toxicity (c)	III	0.6679	66.79%
Estrogen receptor binding	-	0.7701	77.01%
Androgen receptor binding	-	0.8287	82.87%
Thyroid receptor binding	-	0.6684	66.84%
Glucocorticoid receptor binding	-	0.8035	80.35%
Aromatase binding	-	0.8229	82.29%
PPAR gamma	-	0.8398	83.98%
Honey bee toxicity	-	0.9475	94.75%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.8875	88.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.40%	96.09%
CHEMBL4208	P20618	Proteasome component C5	90.91%	90.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.86%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.37%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.61%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.30%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	88.81%	91.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.03%	93.40%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.96%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.37%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.44%	90.17%

Plants that contains it

• Orthocarpus luteus

Cross-Links

• PubChem: 14589178
• LOTUS: LTS0119550
• wikiData: Q105382121