Octadecamethylcyclononasiloxane

Details

• Internal ID: 7001da7a-0596-48d1-9613-0db7d4612ae0
• Taxonomy: Organometallic compounds > Organometalloid compounds > Organosilicon compounds > Organoheterosilanes
• IUPAC Name: 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18-octadecamethyl-1,3,5,7,9,11,13,15,17-nonaoxa-2,4,6,8,10,12,14,16,18-nonasilacyclooctadecane
• InChI: InChI=1S/C18H54O9Si9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1-18H3
• InChI Key: ISXOGOLHEGHGQF-UHFFFAOYSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₅₄O₉Si₉
• Molecular Weight: 667.40 g/mol
• Exact Mass: 666.16912211 g/mol
• Topological Polar Surface Area (TPSA): 83.10 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 6.47
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 556-71-8
• Cyclononasiloxane, octadecamethyl-
• UNII-28W8JYZ0C6
• Octadeamethyl-cyclononasiloxane
• 28W8JYZ0C6
• CYCLOMETHICONE 9
• DTXSID5060308
• OCTAMETHYLCYCLONONASILOXANE
• CYCLONONASILOXANE, 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18-OCTADECAMETHYL-
• RefChem:167577
• DTXCID2041919
• 834-175-7
• ISXOGOLHEGHGQF-UHFFFAOYSA-N
• Octadecamethylnonasiloxane
• MFCD30533789
• 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18-octadecamethyl-1,3,5,7,9,11,13,15,17-nonaoxa-2,4,6,8,10,12,14,16,18-nonasilacyclooctadecane
• octadecamethyl-cyclononasiloxane
• C18H54O9Si9
• Octadecamethylcyclononasiloxane;2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18-Octadecamethyl-Cyclononasiloxane
• Ctadecamethylcyclononasiloxane
• SCHEMBL9009704
• MSK161687
• CYCLONONASILOXANE, OCTADECAMETHYL
• MSK161687-1000M
• FO166641
• SY055952
• NS00122350
• O0425
• T72613
• Q27254355
• Octadecamethylcyclononasiloxane Solution in Methanol, 1000ug/mL
• 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18-Octadecamethylcyclononasiloxane #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8115	81.15%
Caco-2	-	0.5373	53.73%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5008	50.08%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9701	97.01%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8968	89.68%
P-glycoprotein inhibitior	-	0.8407	84.07%
P-glycoprotein substrate	-	0.9900	99.00%
CYP3A4 substrate	-	0.7774	77.74%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.7930	79.30%
CYP3A4 inhibition	-	0.9389	93.89%
CYP2C9 inhibition	-	0.8833	88.33%
CYP2C19 inhibition	-	0.8396	83.96%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.8315	83.15%
CYP2C8 inhibition	-	0.9901	99.01%
CYP inhibitory promiscuity	-	0.9649	96.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.5589	55.89%
Eye corrosion	+	0.8087	80.87%
Eye irritation	+	0.9562	95.62%
Skin irritation	-	0.8981	89.81%
Skin corrosion	-	0.9690	96.90%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7135	71.35%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.9052	90.52%
skin sensitisation	-	0.7800	78.00%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.6497	64.97%
Nephrotoxicity	+	0.7915	79.15%
Acute Oral Toxicity (c)	III	0.4003	40.03%
Estrogen receptor binding	-	0.7310	73.10%
Androgen receptor binding	-	0.8984	89.84%
Thyroid receptor binding	-	0.5341	53.41%
Glucocorticoid receptor binding	-	0.7574	75.74%
Aromatase binding	-	0.5588	55.88%
PPAR gamma	-	0.5391	53.91%
Honey bee toxicity	-	0.8896	88.96%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.8087	80.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
No predicted targets yet!

Plants that contains it

• Astilbe rubra

Cross-Links

• PubChem: 11172
• NPASS: NPC111689