1-(4-Hydroxyphenyl)-5-methylhexane-2,3-diol

Details

• Internal ID: bda85590-8e90-4336-a3e9-935f996f68a9
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 1-(4-hydroxyphenyl)-5-methylhexane-2,3-diol
• SMILES (Canonical): CC(C)CC(C(CC1=CC=C(C=C1)O)O)O
• SMILES (Isomeric): CC(C)CC(C(CC1=CC=C(C=C1)O)O)O
• InChI: InChI=1S/C13H20O3/c1-9(2)7-12(15)13(16)8-10-3-5-11(14)6-4-10/h3-6,9,12-16H,7-8H2,1-2H3
• InChI Key: LHDXOPVIYBILPG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14124450 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.7938	79.38%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8828	88.28%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8995	89.95%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9744	97.44%
P-glycoprotein inhibitior	-	0.9625	96.25%
P-glycoprotein substrate	-	0.7042	70.42%
CYP3A4 substrate	-	0.6618	66.18%
CYP2C9 substrate	+	0.6144	61.44%
CYP2D6 substrate	+	0.3783	37.83%
CYP3A4 inhibition	-	0.8650	86.50%
CYP2C9 inhibition	-	0.8611	86.11%
CYP2C19 inhibition	-	0.8259	82.59%
CYP2D6 inhibition	-	0.8866	88.66%
CYP1A2 inhibition	-	0.7682	76.82%
CYP2C8 inhibition	-	0.8946	89.46%
CYP inhibitory promiscuity	-	0.9461	94.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7519	75.19%
Carcinogenicity (trinary)	Non-required	0.6180	61.80%
Eye corrosion	-	0.8651	86.51%
Eye irritation	-	0.8009	80.09%
Skin irritation	-	0.6276	62.76%
Skin corrosion	-	0.6856	68.56%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4378	43.78%
Micronuclear	-	0.7526	75.26%
Hepatotoxicity	+	0.7338	73.38%
skin sensitisation	+	0.8181	81.81%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5216	52.16%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7855	78.55%
Acute Oral Toxicity (c)	III	0.8513	85.13%
Estrogen receptor binding	-	0.7487	74.87%
Androgen receptor binding	-	0.4878	48.78%
Thyroid receptor binding	+	0.5251	52.51%
Glucocorticoid receptor binding	-	0.8103	81.03%
Aromatase binding	-	0.6509	65.09%
PPAR gamma	-	0.6712	67.12%
Honey bee toxicity	-	0.9551	95.51%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8937	89.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.69%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	97.13%	98.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.96%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.91%	90.24%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.01%	90.93%
CHEMBL268	P43235	Cathepsin K	87.93%	96.85%
CHEMBL301	P24941	Cyclin-dependent kinase 2	86.39%	91.23%
CHEMBL4208	P20618	Proteasome component C5	85.12%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.28%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.83%	93.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.37%	97.23%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.94%	83.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.82%	99.17%
CHEMBL2535	P11166	Glucose transporter	80.17%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 66599128
• LOTUS: LTS0032810
• wikiData: Q105151719