Cyclododecanol

Details

• Internal ID: fec7f2ae-ad76-4273-aa49-5cccaf26c06d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: cyclododecanol
• InChI: InChI=1S/C12H24O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12-13H,1-11H2
• InChI Key: SFVWPXMPRCIVOK-UHFFFAOYSA-N
• Popularity: 96 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₄O
• Molecular Weight: 184.32 g/mol
• Exact Mass: 184.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 1724-39-6
• UNII-0Z645Y4JTS
• 0Z645Y4JTS
• DTXSID1027429
• HSDB 5850
• EINECS 217-031-2
• NSC 524960
• NSC-524960
• CYCLODODECANOL [HSDB]
• DTXCID707429
• EC 217-031-2
• RefChem:129455
• 217-031-2
• SFVWPXMPRCIVOK-UHFFFAOYSA-N
• MFCD00003717
• CAS-1724-39-6
• hydroxycyclododecane
• NSC524960
• SCHEMBL50090
• SCHEMBL225339
• SCHEMBL990996
• SCHEMBL3027117
• SCHEMBL3142403
• SCHEMBL9122289
• CHEMBL1872732
• SCHEMBL14634167
• BAA72439
• Tox21_201801
• Tox21_303196
• BBL011664
• SBB060734
• STK725113
• AKOS005536870
• NCGC00164257-01
• NCGC00164257-02
• NCGC00257204-01
• NCGC00259350-01
• AS-44254
• SY049309
• DB-043900
• CS-0214948
• NS00002162
• ST50330592
• EN300-20698
• Q2648566
• F0001-0625

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.6707	67.07%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6118	61.18%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9783	97.83%
OATP1B3 inhibitior	+	0.9598	95.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8894	88.94%
P-glycoprotein inhibitior	-	0.9672	96.72%
P-glycoprotein substrate	-	0.9937	99.37%
CYP3A4 substrate	-	0.7547	75.47%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.6637	66.37%
CYP3A4 inhibition	-	0.9797	97.97%
CYP2C9 inhibition	-	0.8886	88.86%
CYP2C19 inhibition	-	0.9270	92.70%
CYP2D6 inhibition	-	0.9554	95.54%
CYP1A2 inhibition	-	0.7327	73.27%
CYP2C8 inhibition	-	0.9861	98.61%
CYP inhibitory promiscuity	-	0.9587	95.87%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6343	63.43%
Eye corrosion	+	0.9039	90.39%
Eye irritation	+	0.9908	99.08%
Skin irritation	+	0.8622	86.22%
Skin corrosion	+	0.8844	88.44%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5784	57.84%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5593	55.93%
skin sensitisation	+	0.6101	61.01%
Respiratory toxicity	-	0.9778	97.78%
Reproductive toxicity	-	0.8138	81.38%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	-	0.6718	67.18%
Acute Oral Toxicity (c)	III	0.7347	73.47%
Estrogen receptor binding	-	0.9015	90.15%
Androgen receptor binding	-	0.9038	90.38%
Thyroid receptor binding	-	0.7816	78.16%
Glucocorticoid receptor binding	-	0.7349	73.49%
Aromatase binding	-	0.8598	85.98%
PPAR gamma	-	0.8703	87.03%
Honey bee toxicity	-	0.9307	93.07%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.8318	83.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3012	Q13946	Phosphodiesterase 7A	86.36%	99.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.44%	97.09%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	85.34%	95.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.80%	96.09%
CHEMBL1968	P07099	Epoxide hydrolase 1	81.97%	98.57%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.54%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.54%	93.04%

Plants that contains it

• Angelica dahurica

Cross-Links

• PubChem: 15595
• NPASS: NPC267243