Synadenol

Details

• Internal ID: 183536b9-9e93-4348-b12b-7f4fc89344e7
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines
• IUPAC Name: [(2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methanol
• InChI: InChI=1S/C10H11N5O/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-16/h2,4-5,7,16H,1,3H2,(H2,11,12,13)/b6-2+
• InChI Key: BOCARSGZHMZWCE-QHHAFSJGSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁N₅O
• Molecular Weight: 217.23 g/mol
• Exact Mass: 217.09635999 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.26
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL74478
• 200434-67-9
• (2E)-2-[(6-Amino-9H-purin-9-yl)methylene]cyclopropanemethanol
• SCHEMBL5934228
• [(2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methanol
• 210355-01-4
• BDBM50061984
• [(2Z)-2-[(6-amino-9H-purin-9-yl)methylidene]cyclopropyl]methanol
• {(2E)-2-[(6-amino-9H-purin-9-yl)methylene]cyclopropyl}methanol
• {2-[1-(6-Amino-purin-9-yl)-meth-(E)-ylidene]-cyclopropyl}-methanol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9710	97.10%
Caco-2	-	0.7273	72.73%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Nucleus	0.3903	39.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9600	96.00%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8724	87.24%
P-glycoprotein inhibitior	-	0.9722	97.22%
P-glycoprotein substrate	-	0.7907	79.07%
CYP3A4 substrate	-	0.6532	65.32%
CYP2C9 substrate	-	0.8162	81.62%
CYP2D6 substrate	-	0.8602	86.02%
CYP3A4 inhibition	-	0.9091	90.91%
CYP2C9 inhibition	-	0.8737	87.37%
CYP2C19 inhibition	-	0.8116	81.16%
CYP2D6 inhibition	-	0.8426	84.26%
CYP1A2 inhibition	-	0.5496	54.96%
CYP2C8 inhibition	-	0.8392	83.92%
CYP inhibitory promiscuity	-	0.6389	63.89%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4955	49.55%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.8952	89.52%
Skin irritation	-	0.7311	73.11%
Skin corrosion	-	0.9144	91.44%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5785	57.85%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	-	0.5464	54.64%
skin sensitisation	-	0.8469	84.69%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.5888	58.88%
Acute Oral Toxicity (c)	III	0.5788	57.88%
Estrogen receptor binding	-	0.7168	71.68%
Androgen receptor binding	+	0.5638	56.38%
Thyroid receptor binding	+	0.6059	60.59%
Glucocorticoid receptor binding	-	0.6002	60.02%
Aromatase binding	+	0.8461	84.61%
PPAR gamma	+	0.5529	55.29%
Honey bee toxicity	-	0.9296	92.96%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.7489	74.89%

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	97.43%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.58%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.33%	91.11%
CHEMBL2243	O00519	Anandamide amidohydrolase	85.70%	97.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.04%	86.33%
CHEMBL3589	P55263	Adenosine kinase	84.72%	98.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.99%	95.89%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	81.36%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.14%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6531437
• LOTUS: LTS0144793
• wikiData: Q104939152