1,16-Hexadecanediol

Details

• Internal ID: 80b457e3-513c-4b83-8c0b-45042a2bf612
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: hexadecane-1,16-diol
• SMILES (Canonical): C(CCCCCCCCO)CCCCCCCO
• SMILES (Isomeric): C(CCCCCCCCO)CCCCCCCO
• InChI: InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
• InChI Key: GJBXIPOYHVMPQJ-UHFFFAOYSA-N
• Popularity: 71 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₄O₂
• Molecular Weight: 258.44 g/mol
• Exact Mass: 258.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 4.43
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 15

Synonyms

• 7735-42-4
• Hexadecane-1,16-diol
• 1,16-Dihydroxyhexadecane
• Hexadecamethylene glycol
• 23079-20-1
• Z799LHM79S
• C16H34O2
• EINECS 231-794-9
• MFCD00002821
• 1,16-Hexydecanediol
• 1,16 Hexadecandiol
• hexadecan-1,16-diol
• 1,16-hexadecane-diol
• alpha,omega-hexadecanediol
• UNII-Z799LHM79S
• SCHEMBL318857
• 1,16-Hexadecanediol, 97%
• CHEMBL448715
• QSPL 082
• DTXSID7064788
• CHEBI:195244
• AMY37896
• AKOS015856534
• AS-57115
• SY051530
• Urea, compounded with 1,16-hexadecanediol
• CS-0158377
• FT-0606055
• H0552
• T72930
• A904674

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9461	94.61%
Caco-2	+	0.5864	58.64%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5544	55.44%
OATP2B1 inhibitior	-	0.8565	85.65%
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	-	0.8624	86.24%
P-glycoprotein inhibitior	-	0.9351	93.51%
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	+	0.9821	98.21%
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	-	0.4160	41.60%
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	-	0.8531	85.31%
Androgen receptor binding	-	0.8473	84.73%
Thyroid receptor binding	-	0.6978	69.78%
Glucocorticoid receptor binding	-	0.6994	69.94%
Aromatase binding	-	0.7886	78.86%
PPAR gamma	-	0.5800	58.00%
Honey bee toxicity	-	0.9729	97.29%
Biodegradation	+	0.7000	70.00%
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

• Terminalia chebula

Cross-Links

• PubChem: 82184
• NPASS: NPC12231