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

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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

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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

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73-24-5

1H-Purin-6-amine

6-Aminopurine

7H-Purin-6-amine

9H-Purin-6-amine

Vitamin B4

Adenin

Adeninimine

Leuco-4

6-Amino-1H-purine

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

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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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

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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

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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.