Adenine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	fc22da35-2bbe-41db-9e3d-ead7d18a371d
Taxonomy	Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines
IUPAC Name	7H-purin-6-amine
SMILES (Canonical)	C1=NC2=NC=NC(=C2N1)N
SMILES (Isomeric)	C1=NC2=NC=NC(=C2N1)N
InChI	InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChI Key	GFFGJBXGBJISGV-UHFFFAOYSA-N
Popularity	61,814 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₅H₅N₅
Molecular Weight	135.13 g/mol
Exact Mass	135.05449518 g/mol
Topological Polar Surface Area (TPSA)	80.50 Å²
XlogP	-0.10
Atomic LogP (AlogP)	-0.06
H-Bond Acceptor	4
H-Bond Donor	2
Rotatable Bonds	0

Synonyms

Top

73-24-5

6-Aminopurine

1H-Purin-6-amine

7H-Purin-6-amine

Adenin

Adeninimine

Leuco-4

6-Amino-1H-purine

6-Amino-7H-purine

6-Amino-9H-purine

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	-	0.6012	60.12%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.5193	51.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9725	97.25%
OATP1B3 inhibitior	+	0.9541	95.41%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9387	93.87%
P-glycoprotein inhibitior	-	0.9868	98.68%
P-glycoprotein substrate	-	0.9306	93.06%
CYP3A4 substrate	-	0.7178	71.78%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8629	86.29%
CYP3A4 inhibition	-	0.9246	92.46%
CYP2C9 inhibition	-	0.9567	95.67%
CYP2C19 inhibition	-	0.9441	94.41%
CYP2D6 inhibition	-	0.9880	98.80%
CYP1A2 inhibition	-	0.6459	64.59%
CYP2C8 inhibition	-	0.8757	87.57%
CYP inhibitory promiscuity	-	0.9024	90.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4385	43.85%
Eye corrosion	-	0.9898	98.98%
Eye irritation	+	0.8913	89.13%
Skin irritation	+	0.5082	50.82%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	+	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6799	67.99%
Micronuclear	+	0.9700	97.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.9206	92.06%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6123	61.23%
Acute Oral Toxicity (c)	II	0.5352	53.52%
Estrogen receptor binding	-	0.7871	78.71%
Androgen receptor binding	+	0.5318	53.18%
Thyroid receptor binding	-	0.6152	61.52%
Glucocorticoid receptor binding	-	0.8734	87.34%
Aromatase binding	-	0.5305	53.05%
PPAR gamma	-	0.7588	75.88%
Honey bee toxicity	-	0.8662	86.62%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.7785	77.85%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	2511.9 nM	Potency	via CMAUP
CHEMBL1929	P47989	Xanthine dehydrogenase	10890 nM	IC50	PMID: 17379526

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.97%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.87%	94.45%
CHEMBL290	Q13370	Phosphodiesterase 3B	83.71%	94.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.57%	90.24%
CHEMBL2535	P11166	Glucose transporter	80.57%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.48%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.26%	85.30%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.21%	94.00%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.