Jasminidine

Details

• Internal ID: ebbe639b-fd80-4986-abc1-6d2be5589c40
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
• IUPAC Name: (1S)-1-methyl-2,4-dihydro-1H-2,7-naphthyridin-3-one
• SMILES (Canonical): CC1C2=C(CC(=O)N1)C=CN=C2
• SMILES (Isomeric): C[C@H]1C2=C(CC(=O)N1)C=CN=C2
• InChI: InChI=1S/C9H10N2O/c1-6-8-5-10-3-2-7(8)4-9(12)11-6/h2-3,5-6H,4H2,1H3,(H,11,12)/t6-/m0/s1
• InChI Key: OBDOEALFYPWTOK-LURJTMIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀N₂O
• Molecular Weight: 162.19 g/mol
• Exact Mass: 162.079312947 g/mol
• Topological Polar Surface Area (TPSA): 42.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.81
• H-Bond Acceptor: 2
• 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	+	0.9972	99.72%
Caco-2	+	0.7700	77.00%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6749	67.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9401	94.01%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8939	89.39%
P-glycoprotein inhibitior	-	0.9910	99.10%
P-glycoprotein substrate	-	0.7919	79.19%
CYP3A4 substrate	-	0.6087	60.87%
CYP2C9 substrate	-	0.8197	81.97%
CYP2D6 substrate	-	0.8662	86.62%
CYP3A4 inhibition	-	0.8713	87.13%
CYP2C9 inhibition	-	0.9348	93.48%
CYP2C19 inhibition	-	0.8621	86.21%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	+	0.6607	66.07%
CYP2C8 inhibition	-	0.8400	84.00%
CYP inhibitory promiscuity	-	0.6318	63.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6853	68.53%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.6021	60.21%
Skin irritation	-	0.7694	76.94%
Skin corrosion	-	0.9545	95.45%
Ames mutagenesis	-	0.6444	64.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.6628	66.28%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.7534	75.34%
skin sensitisation	-	0.8540	85.40%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8305	83.05%
Acute Oral Toxicity (c)	III	0.7085	70.85%
Estrogen receptor binding	-	0.9656	96.56%
Androgen receptor binding	-	0.9214	92.14%
Thyroid receptor binding	-	0.7784	77.84%
Glucocorticoid receptor binding	-	0.8646	86.46%
Aromatase binding	-	0.7112	71.12%
PPAR gamma	-	0.8643	86.43%
Honey bee toxicity	-	0.9278	92.78%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.9424	94.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	91.79%	98.59%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.50%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.83%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.69%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.54%	85.30%
CHEMBL4040	P28482	MAP kinase ERK2	87.81%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.44%	91.11%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	83.43%	94.55%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.38%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	82.06%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.26%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.72%	99.23%

Plants that contains it

• Syringa vulgaris

Cross-Links

• PubChem: 101409962
• LOTUS: LTS0256508
• wikiData: Q105188958