[3-Hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyloxidanium;chloride

Details

• Internal ID: f8f85a9e-44dc-4d13-9ba9-7a5a97860ae2
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridoxines
• IUPAC Name: [3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyloxidanium;chloride
• SMILES (Canonical): CC1=NC=C(C(=C1O)C[OH2+])CO.[Cl-]
• SMILES (Isomeric): CC1=NC=C(C(=C1O)C[OH2+])CO.[Cl-]
• InChI: InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H
• InChI Key: ZUFQODAHGAHPFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂ClNO₃
• Molecular Weight: 205.64 g/mol
• Exact Mass: 205.0505709 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -3.18
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8537	85.37%
Caco-2	-	0.7490	74.90%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5726	57.26%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.8644	86.44%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9078	90.78%
P-glycoprotein inhibitior	-	0.9710	97.10%
P-glycoprotein substrate	-	0.9095	90.95%
CYP3A4 substrate	-	0.5842	58.42%
CYP2C9 substrate	-	0.7451	74.51%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.8593	85.93%
CYP2C9 inhibition	-	0.8577	85.77%
CYP2C19 inhibition	-	0.8310	83.10%
CYP2D6 inhibition	-	0.8792	87.92%
CYP1A2 inhibition	-	0.7974	79.74%
CYP2C8 inhibition	-	0.7242	72.42%
CYP inhibitory promiscuity	-	0.7006	70.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6225	62.25%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.8406	84.06%
Skin irritation	-	0.7584	75.84%
Skin corrosion	-	0.8789	87.89%
Ames mutagenesis	+	0.5222	52.22%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.7519	75.19%
skin sensitisation	-	0.7300	73.00%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8495	84.95%
Acute Oral Toxicity (c)	III	0.7394	73.94%
Estrogen receptor binding	-	0.8023	80.23%
Androgen receptor binding	-	0.8265	82.65%
Thyroid receptor binding	-	0.8474	84.74%
Glucocorticoid receptor binding	-	0.8034	80.34%
Aromatase binding	-	0.7640	76.40%
PPAR gamma	-	0.6714	67.14%
Honey bee toxicity	-	0.9758	97.58%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.8065	80.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.06%	93.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.20%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.76%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.00%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.86%	97.36%
CHEMBL2581	P07339	Cathepsin D	85.36%	98.95%
CHEMBL4208	P20618	Proteasome component C5	84.97%	90.00%
CHEMBL2885	P07451	Carbonic anhydrase III	82.54%	87.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.59%	90.08%

Plants that contains it

• Allium sativum
• Rubia cordifolia

Cross-Links

• PubChem: 88396073
• NPASS: NPC132680