(3S,6R)-3,6-dimethylundecane

Details

• Internal ID: 9221e38d-af7a-4a87-8093-2600d7c409c1
• Taxonomy: Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
• IUPAC Name: (3S,6R)-3,6-dimethylundecane
• SMILES (Canonical): CCCCCC(C)CCC(C)CC
• SMILES (Isomeric): CCCCC[C@@H](C)CC[C@@H](C)CC
• InChI: InChI=1S/C13H28/c1-5-7-8-9-13(4)11-10-12(3)6-2/h12-13H,5-11H2,1-4H3/t12-,13+/m0/s1
• InChI Key: WLUQEGDKTQZXBV-QWHCGFSZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₈
• Molecular Weight: 184.36 g/mol
• Exact Mass: 184.219100893 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 5.03
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.9423	94.23%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5432	54.32%
OATP2B1 inhibitior	-	0.8417	84.17%
OATP1B1 inhibitior	+	0.9329	93.29%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8126	81.26%
P-glycoprotein inhibitior	-	0.9391	93.91%
P-glycoprotein substrate	-	0.8506	85.06%
CYP3A4 substrate	-	0.6965	69.65%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.7243	72.43%
CYP3A4 inhibition	-	0.9842	98.42%
CYP2C9 inhibition	-	0.9267	92.67%
CYP2C19 inhibition	-	0.9483	94.83%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.6549	65.49%
CYP2C8 inhibition	-	0.9695	96.95%
CYP inhibitory promiscuity	-	0.7959	79.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6062	60.62%
Eye corrosion	+	0.9906	99.06%
Eye irritation	+	0.9686	96.86%
Skin irritation	+	0.8624	86.24%
Skin corrosion	-	0.9704	97.04%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6322	63.22%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6685	66.85%
skin sensitisation	+	0.9268	92.68%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.9086	90.86%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.6362	63.62%
Acute Oral Toxicity (c)	III	0.5369	53.69%
Estrogen receptor binding	-	0.8434	84.34%
Androgen receptor binding	-	0.8194	81.94%
Thyroid receptor binding	-	0.6397	63.97%
Glucocorticoid receptor binding	-	0.8735	87.35%
Aromatase binding	-	0.8192	81.92%
PPAR gamma	-	0.9170	91.70%
Honey bee toxicity	-	0.9863	98.63%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5166	51.66%
Fish aquatic toxicity	+	0.9752	97.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.05%	97.25%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.77%	92.86%
CHEMBL2581	P07339	Cathepsin D	93.31%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.23%	97.29%
CHEMBL1907	P15144	Aminopeptidase N	90.58%	93.31%
CHEMBL2885	P07451	Carbonic anhydrase III	89.94%	87.45%
CHEMBL230	P35354	Cyclooxygenase-2	89.07%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.97%	85.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.52%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.40%	96.09%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	85.24%	90.24%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.19%	91.81%
CHEMBL2996	Q05655	Protein kinase C delta	84.70%	97.79%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.02%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.17%	99.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.20%	97.23%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 96566694
• NPASS: NPC249523