(1S,2R,5S)-2-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)cyclohexan-1-ol

Details

• Internal ID: 75c3eac2-d38b-421b-acfa-83d8d33c1c5b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: (1S,2R,5S)-2-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)cyclohexan-1-ol
• SMILES (Canonical): C1CC(C(CC1CO)O)(CCO)CO
• SMILES (Isomeric): C1C[C@@]([C@H](C[C@H]1CO)O)(CCO)CO
• InChI: InChI=1S/C10H20O4/c11-4-3-10(7-13)2-1-8(6-12)5-9(10)14/h8-9,11-14H,1-7H2/t8-,9-,10+/m0/s1
• InChI Key: GTYDEUZIKIEUMD-LPEHRKFASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₄
• Molecular Weight: 204.26 g/mol
• Exact Mass: 204.13615911 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.50
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7228	72.28%
Caco-2	-	0.7843	78.43%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8019	80.19%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9259	92.59%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9171	91.71%
P-glycoprotein inhibitior	-	0.9808	98.08%
P-glycoprotein substrate	-	0.8961	89.61%
CYP3A4 substrate	-	0.5208	52.08%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7036	70.36%
CYP3A4 inhibition	-	0.9430	94.30%
CYP2C9 inhibition	-	0.8411	84.11%
CYP2C19 inhibition	-	0.8568	85.68%
CYP2D6 inhibition	-	0.9362	93.62%
CYP1A2 inhibition	-	0.9151	91.51%
CYP2C8 inhibition	-	0.8061	80.61%
CYP inhibitory promiscuity	-	0.9621	96.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6700	67.00%
Eye corrosion	-	0.9665	96.65%
Eye irritation	+	0.7887	78.87%
Skin irritation	-	0.7740	77.40%
Skin corrosion	-	0.9718	97.18%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6798	67.98%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5667	56.67%
skin sensitisation	-	0.8307	83.07%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5788	57.88%
Acute Oral Toxicity (c)	III	0.6180	61.80%
Estrogen receptor binding	-	0.8059	80.59%
Androgen receptor binding	-	0.6939	69.39%
Thyroid receptor binding	-	0.7686	76.86%
Glucocorticoid receptor binding	-	0.5621	56.21%
Aromatase binding	-	0.7763	77.63%
PPAR gamma	-	0.8554	85.54%
Honey bee toxicity	-	0.8368	83.68%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.7735	77.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	95.69%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.30%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.26%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.31%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.29%	96.61%
CHEMBL237	P41145	Kappa opioid receptor	90.15%	98.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.24%	91.11%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	86.92%	96.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.43%	95.50%
CHEMBL238	Q01959	Dopamine transporter	85.34%	95.88%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.38%	96.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.88%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.58%	92.62%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.77%	98.46%

Plants that contains it

• Cananga odorata

Cross-Links

• PubChem: 90676290
• LOTUS: LTS0246962
• wikiData: Q105019642