1,8-Octanediol

Details

• Internal ID: 8f6e46fd-22d5-4b4b-9f7a-eb1a6c510700
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: octane-1,8-diol
• SMILES (Canonical): C(CCCCO)CCCO
• SMILES (Isomeric): C(CCCCO)CCCO
• InChI: InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
• InChI Key: OEIJHBUUFURJLI-UHFFFAOYSA-N
• Popularity: 227 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: 1.40
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• 629-41-4
• Octane-1,8-diol
• Octamethylene glycol
• Octanediol
• 1,8-Dihydroxyoctane
• Octan-1,8-diol
• MFCD00002989
• UNII-806K32R50Z
• EINECS 211-090-8
• NSC-81228
• 806K32R50Z
• 1,8-Octandiol
• ORISTAR OTD
• OCTANEDIOL [INCI]
• .OMEGA.-OCTANEDIOL
• 1,8-Octanediol, 98%
• SCHEMBL22427
• BIDD:ER0591
• DTXSID2022416
• BDBM22602
• CHEBI:44630
• 1,8-OCTAMETHYLENE GLYCOL
• .ALPHA.,.OMEGA.-OCTANEDIOL
• BCP26060
• NSC81228
• AC-662
• CCG-40427
• LMFA05000683
• NSC 81228
• AKOS015856564
• Octane-1,8-diol;1,8-Dihydroxyoctane
• CS-W018224
• AS-12687
• ODI
• SY006277
• FT-0607059
• O0024
• EN300-85286
• O-1000
• O12036
• A834108
• Q3348792
• 31762-64-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9461	94.61%
Caco-2	+	0.7467	74.67%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5544	55.44%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9655	96.55%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9267	92.67%
P-glycoprotein inhibitior	-	0.9775	97.75%
P-glycoprotein substrate	-	0.9900	99.00%
CYP3A4 substrate	-	0.8031	80.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6902	69.02%
CYP3A4 inhibition	-	0.9700	97.00%
CYP2C9 inhibition	-	0.8980	89.80%
CYP2C19 inhibition	-	0.9491	94.91%
CYP2D6 inhibition	-	0.9706	97.06%
CYP1A2 inhibition	-	0.8671	86.71%
CYP2C8 inhibition	-	0.9866	98.66%
CYP inhibitory promiscuity	-	0.9440	94.40%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6204	62.04%
Eye corrosion	+	0.9714	97.14%
Eye irritation	+	0.9902	99.02%
Skin irritation	-	0.5374	53.74%
Skin corrosion	-	0.9481	94.81%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5376	53.76%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5368	53.68%
skin sensitisation	+	0.5129	51.29%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5955	59.55%
Acute Oral Toxicity (c)	III	0.8566	85.66%
Estrogen receptor binding	-	0.9280	92.80%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	-	0.8688	86.88%
Glucocorticoid receptor binding	-	0.8540	85.40%
Aromatase binding	-	0.8699	86.99%
PPAR gamma	-	0.8563	85.63%
Honey bee toxicity	-	0.9729	97.29%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8284	82.84%
Fish aquatic toxicity	-	0.9040	90.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2885	P07451	Carbonic anhydrase III	89.13%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.76%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.48%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.38%	91.11%

Plants that contains it

• Mentha arvensis
• Mentha canadensis

Cross-Links

• PubChem: 69420
• NPASS: NPC232946