(2R)-2-(2-hydroxy-4-methylphenyl)propane-1,2-diol

Details

• Internal ID: 0f4e90b2-78e2-4e30-a036-13a4118bdf53
• Taxonomy: Benzenoids > Phenols > Cresols > Meta cresols
• IUPAC Name: (2R)-2-(2-hydroxy-4-methylphenyl)propane-1,2-diol
• SMILES (Canonical): CC1=CC(=C(C=C1)C(C)(CO)O)O
• SMILES (Isomeric): CC1=CC(=C(C=C1)[C@](C)(CO)O)O
• InChI: InChI=1S/C10H14O3/c1-7-3-4-8(9(12)5-7)10(2,13)6-11/h3-5,11-13H,6H2,1-2H3/t10-/m0/s1
• InChI Key: KKYPICOTQOIXKR-JTQLQIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.90
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9245	92.45%
Caco-2	+	0.7894	78.94%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7676	76.76%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.9323	93.23%
OATP1B3 inhibitior	+	0.9656	96.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8071	80.71%
P-glycoprotein inhibitior	-	0.9831	98.31%
P-glycoprotein substrate	-	0.9422	94.22%
CYP3A4 substrate	-	0.6948	69.48%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	-	0.7534	75.34%
CYP3A4 inhibition	-	0.7885	78.85%
CYP2C9 inhibition	-	0.8610	86.10%
CYP2C19 inhibition	-	0.8314	83.14%
CYP2D6 inhibition	-	0.9192	91.92%
CYP1A2 inhibition	+	0.5529	55.29%
CYP2C8 inhibition	-	0.8342	83.42%
CYP inhibitory promiscuity	-	0.8933	89.33%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6239	62.39%
Eye corrosion	-	0.9679	96.79%
Eye irritation	+	0.7537	75.37%
Skin irritation	-	0.6413	64.13%
Skin corrosion	-	0.8056	80.56%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7828	78.28%
Micronuclear	-	0.7495	74.95%
Hepatotoxicity	+	0.6324	63.24%
skin sensitisation	+	0.6622	66.22%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6331	63.31%
Acute Oral Toxicity (c)	III	0.7136	71.36%
Estrogen receptor binding	-	0.6946	69.46%
Androgen receptor binding	-	0.6380	63.80%
Thyroid receptor binding	-	0.6681	66.81%
Glucocorticoid receptor binding	-	0.7742	77.42%
Aromatase binding	-	0.7973	79.73%
PPAR gamma	-	0.6815	68.15%
Honey bee toxicity	-	0.9865	98.65%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.3905	39.05%

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	92.20%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.90%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.71%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.38%	90.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.25%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.01%	96.09%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	81.87%	94.01%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.67%	89.62%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.02%	97.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.91%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	80.56%	83.82%

Plants that contains it

• Eupatorium fortunei
• Eupatorium tashiroi
• Picradeniopsis schaffneri

Cross-Links

• PubChem: 162997121
• LOTUS: LTS0050738
• wikiData: Q105142443