(3R,4S)-2,5-Dimethyl-3,4-hexanediol

Details

• Internal ID: 2337c2bc-49f8-4b43-816b-cfe283b42c4e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols
• IUPAC Name: (3S,4R)-2,5-dimethylhexane-3,4-diol
• SMILES (Canonical): CC(C)C(C(C(C)C)O)O
• SMILES (Isomeric): CC(C)[C@@H]([C@@H](C(C)C)O)O
• InChI: InChI=1S/C8H18O2/c1-5(2)7(9)8(10)6(3)4/h5-10H,1-4H3/t7-,8+
• InChI Key: UEGKGPFVYRPVCC-OCAPTIKFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₈O₂
• Molecular Weight: 146.23 g/mol
• Exact Mass: 146.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.02
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• (3R,4S)-2,5-Dimethyl-3,4-hexanediol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9744	97.44%
Caco-2	-	0.7435	74.35%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6395	63.95%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.9725	97.25%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9480	94.80%
P-glycoprotein inhibitior	-	0.9679	96.79%
P-glycoprotein substrate	-	0.9901	99.01%
CYP3A4 substrate	-	0.8300	83.00%
CYP2C9 substrate	-	0.7898	78.98%
CYP2D6 substrate	-	0.7473	74.73%
CYP3A4 inhibition	-	0.9454	94.54%
CYP2C9 inhibition	-	0.8308	83.08%
CYP2C19 inhibition	-	0.9373	93.73%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	-	0.9138	91.38%
CYP2C8 inhibition	-	0.9988	99.88%
CYP inhibitory promiscuity	-	0.9269	92.69%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.5283	52.83%
Carcinogenicity (trinary)	Non-required	0.6742	67.42%
Eye corrosion	+	0.8875	88.75%
Eye irritation	+	0.8695	86.95%
Skin irritation	+	0.6345	63.45%
Skin corrosion	-	0.6001	60.01%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7212	72.12%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8072	80.72%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.5471	54.71%
Acute Oral Toxicity (c)	III	0.6382	63.82%
Estrogen receptor binding	-	0.9296	92.96%
Androgen receptor binding	-	0.9054	90.54%
Thyroid receptor binding	-	0.8102	81.02%
Glucocorticoid receptor binding	-	0.9150	91.50%
Aromatase binding	-	0.8231	82.31%
PPAR gamma	-	0.8900	89.00%
Honey bee toxicity	-	0.9463	94.63%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	-	0.8472	84.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.15%	85.14%
CHEMBL2581	P07339	Cathepsin D	84.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.71%	96.09%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 13072631
• NPASS: NPC265874