[4-(1,2-Dihydroxypropyl)phenyl] 3-methylbutanoate

Details

• Internal ID: c0fb8bf0-d905-4437-82cc-da464a1999ca
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [4-(1,2-dihydroxypropyl)phenyl] 3-methylbutanoate
• InChI: InChI=1S/C14H20O4/c1-9(2)8-13(16)18-12-6-4-11(5-7-12)14(17)10(3)15/h4-7,9-10,14-15,17H,8H2,1-3H3
• InChI Key: GHHSRXSSTSNBLO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9629	96.29%
Caco-2	+	0.6192	61.92%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8904	89.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9313	93.13%
OATP1B3 inhibitior	+	0.9031	90.31%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6076	60.76%
P-glycoprotein inhibitior	-	0.9687	96.87%
P-glycoprotein substrate	-	0.8765	87.65%
CYP3A4 substrate	-	0.6320	63.20%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8242	82.42%
CYP3A4 inhibition	-	0.9103	91.03%
CYP2C9 inhibition	-	0.8373	83.73%
CYP2C19 inhibition	-	0.9192	91.92%
CYP2D6 inhibition	-	0.8911	89.11%
CYP1A2 inhibition	-	0.8369	83.69%
CYP2C8 inhibition	-	0.9787	97.87%
CYP inhibitory promiscuity	-	0.9564	95.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7076	70.76%
Carcinogenicity (trinary)	Non-required	0.6406	64.06%
Eye corrosion	-	0.9468	94.68%
Eye irritation	-	0.8559	85.59%
Skin irritation	-	0.8293	82.93%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6583	65.83%
Micronuclear	-	0.6258	62.58%
Hepatotoxicity	+	0.5442	54.42%
skin sensitisation	-	0.6223	62.23%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.5742	57.42%
Acute Oral Toxicity (c)	III	0.7004	70.04%
Estrogen receptor binding	-	0.6313	63.13%
Androgen receptor binding	-	0.5550	55.50%
Thyroid receptor binding	-	0.7621	76.21%
Glucocorticoid receptor binding	-	0.8695	86.95%
Aromatase binding	-	0.5233	52.33%
PPAR gamma	-	0.5764	57.64%
Honey bee toxicity	-	0.8748	87.48%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7650	76.50%
Fish aquatic toxicity	+	0.9460	94.60%

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	97.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.73%	98.95%
CHEMBL4208	P20618	Proteasome component C5	91.04%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.79%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.86%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.83%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.11%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	82.67%	90.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.79%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	80.91%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.60%	100.00%

Plants that contains it

• Narvalina domingensis

Cross-Links

• PubChem: 163006085
• LOTUS: LTS0170678
• wikiData: Q105008532