(5-Hydroxy-4,6-dimethylpyridin-3-yl)methyl phosphate

Details

• Internal ID: df1168cd-7910-4263-af32-28a61e30e1cc
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines
• IUPAC Name: (5-hydroxy-4,6-dimethylpyridin-3-yl)methyl phosphate
• SMILES (Canonical): CC1=C(C(=NC=C1COP(=O)([O-])[O-])C)O
• SMILES (Isomeric): CC1=C(C(=NC=C1COP(=O)([O-])[O-])C)O
• InChI: InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)/p-2
• InChI Key: RBCOYOYDYNXAFA-UHFFFAOYSA-L
• Popularity: 3,078 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀NO₅P-₂
• Molecular Weight: 231.14 g/mol
• Exact Mass: 231.02965942 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.25
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• (5-hydroxy-4,6-dimethylpyridin-3-yl)methyl phosphate
• Vitamin B6,(S)
• EINECS 232-503-8
• AKOS015891944
• LS-187072
• FT-0636608
• A19429

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7476	74.76%
Caco-2	-	0.7675	76.75%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8389	83.89%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9193	91.93%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9205	92.05%
P-glycoprotein inhibitior	-	0.9591	95.91%
P-glycoprotein substrate	-	0.9240	92.40%
CYP3A4 substrate	-	0.5053	50.53%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.6633	66.33%
CYP2C9 inhibition	-	0.8615	86.15%
CYP2C19 inhibition	-	0.8162	81.62%
CYP2D6 inhibition	-	0.9029	90.29%
CYP1A2 inhibition	-	0.8500	85.00%
CYP2C8 inhibition	-	0.5982	59.82%
CYP inhibitory promiscuity	-	0.8308	83.08%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6230	62.30%
Eye corrosion	-	0.9653	96.53%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7455	74.55%
Skin corrosion	-	0.9139	91.39%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6287	62.87%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8287	82.87%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4803	48.03%
Acute Oral Toxicity (c)	III	0.4004	40.04%
Estrogen receptor binding	-	0.7248	72.48%
Androgen receptor binding	-	0.6674	66.74%
Thyroid receptor binding	-	0.5742	57.42%
Glucocorticoid receptor binding	-	0.8796	87.96%
Aromatase binding	-	0.7269	72.69%
PPAR gamma	-	0.5343	53.43%
Honey bee toxicity	-	0.7647	76.47%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	-	0.4034	40.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	91.14%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.95%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.19%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.96%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.73%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.98%	95.56%

Plants that contains it

• Allium sativum
• Rubia cordifolia

Cross-Links

• PubChem: 104817
• NPASS: NPC16705