2-(2-Hydroxy-4-methylphenyl)-3-(2-methylpropoxy)propane-1,2-diol

Details

• Internal ID: b7190e97-2ff8-4cff-b961-6ac626a4ce78
• Taxonomy: Benzenoids > Phenols > Cresols > Meta cresols
• IUPAC Name: 2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropoxy)propane-1,2-diol
• InChI: InChI=1S/C14H22O4/c1-10(2)7-18-9-14(17,8-15)12-5-4-11(3)6-13(12)16/h4-6,10,15-17H,7-9H2,1-3H3
• InChI Key: MRGASLBLNLGTFT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8999	89.99%
Caco-2	+	0.6774	67.74%
Blood Brain Barrier	+	0.5135	51.35%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7910	79.10%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9264	92.64%
OATP1B3 inhibitior	+	0.9229	92.29%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6080	60.80%
P-glycoprotein inhibitior	-	0.9470	94.70%
P-glycoprotein substrate	-	0.8825	88.25%
CYP3A4 substrate	-	0.5746	57.46%
CYP2C9 substrate	-	0.7688	76.88%
CYP2D6 substrate	-	0.7635	76.35%
CYP3A4 inhibition	-	0.7833	78.33%
CYP2C9 inhibition	-	0.8542	85.42%
CYP2C19 inhibition	-	0.8747	87.47%
CYP2D6 inhibition	-	0.9382	93.82%
CYP1A2 inhibition	-	0.5651	56.51%
CYP2C8 inhibition	-	0.8520	85.20%
CYP inhibitory promiscuity	-	0.9610	96.10%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6323	63.23%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.5534	55.34%
Skin irritation	-	0.8006	80.06%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6699	66.99%
Micronuclear	-	0.8767	87.67%
Hepatotoxicity	+	0.5877	58.77%
skin sensitisation	-	0.6226	62.26%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7150	71.50%
Acute Oral Toxicity (c)	III	0.7124	71.24%
Estrogen receptor binding	+	0.6091	60.91%
Androgen receptor binding	+	0.6344	63.44%
Thyroid receptor binding	+	0.6145	61.45%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5952	59.52%
PPAR gamma	-	0.5297	52.97%
Honey bee toxicity	-	0.9311	93.11%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5850	58.50%
Fish aquatic toxicity	+	0.7983	79.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.97%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.72%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.06%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.98%	97.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.21%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.10%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.37%	89.62%
CHEMBL4040	P28482	MAP kinase ERK2	88.04%	83.82%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.95%	90.93%
CHEMBL1977	P11473	Vitamin D receptor	84.27%	99.43%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.62%	96.95%
CHEMBL4581	P52732	Kinesin-like protein 1	80.78%	93.18%

Plants that contains it

• Calea sickii

Cross-Links

• PubChem: 21630997
• LOTUS: LTS0234117
• wikiData: Q105170540