Dodecyl radical

Details

• Internal ID: 2ec0e93d-f333-431d-836b-a338e9afd702
• Taxonomy: Hydrocarbons > Saturated hydrocarbons
• SMILES (Canonical): CCCCCCCCCCC[CH2]
• SMILES (Isomeric): CCCCCCCCCCC[CH2]
• InChI: InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h1,3-12H2,2H3
• InChI Key: GDNCXORZAMVMIW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₅
• Molecular Weight: 169.33 g/mol
• Exact Mass: 169.195625797 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 4.74
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• Dodecyl radical
• 34977-49-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.9769	97.69%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5667	56.67%
OATP2B1 inhibitior	-	0.8461	84.61%
OATP1B1 inhibitior	+	0.9382	93.82%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7759	77.59%
P-glycoprotein inhibitior	-	0.9637	96.37%
P-glycoprotein substrate	-	0.9206	92.06%
CYP3A4 substrate	-	0.7229	72.29%
CYP2C9 substrate	-	0.8415	84.15%
CYP2D6 substrate	-	0.7215	72.15%
CYP3A4 inhibition	-	0.9898	98.98%
CYP2C9 inhibition	-	0.9317	93.17%
CYP2C19 inhibition	-	0.9498	94.98%
CYP2D6 inhibition	-	0.9457	94.57%
CYP1A2 inhibition	-	0.5392	53.92%
CYP2C8 inhibition	-	0.9483	94.83%
CYP inhibitory promiscuity	-	0.7857	78.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6082	60.82%
Eye corrosion	+	0.9966	99.66%
Eye irritation	+	0.9956	99.56%
Skin irritation	+	0.9227	92.27%
Skin corrosion	-	0.9707	97.07%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5903	59.03%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.8476	84.76%
skin sensitisation	+	0.9418	94.18%
Respiratory toxicity	-	1.0000	100.00%
Reproductive toxicity	-	0.8472	84.72%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.6892	68.92%
Acute Oral Toxicity (c)	III	0.6772	67.72%
Estrogen receptor binding	-	0.8922	89.22%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	-	0.6869	68.69%
Glucocorticoid receptor binding	-	0.9049	90.49%
Aromatase binding	-	0.8842	88.42%
PPAR gamma	-	0.8857	88.57%
Honey bee toxicity	-	0.9802	98.02%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	+	0.8769	87.69%
Fish aquatic toxicity	+	0.9745	97.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.47%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.15%	92.86%
CHEMBL230	P35354	Cyclooxygenase-2	90.91%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.90%	85.94%
CHEMBL2581	P07339	Cathepsin D	89.81%	98.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.38%	91.81%
CHEMBL2885	P07451	Carbonic anhydrase III	88.08%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.84%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.63%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	85.65%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.38%	99.17%
CHEMBL240	Q12809	HERG	83.78%	89.76%
CHEMBL1907	P15144	Aminopeptidase N	81.50%	93.31%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.31%	95.17%

Plants that contains it

• Angelica sinensis
• Astilbe rubra
• Combretum indicum
• Crinum asiaticum
• Panax ginseng
• Panax quinquefolius
• Prunus armeniaca
• Prunus persica
• Stellera chamaejasme
• Wurfbainia villosa

Cross-Links

• PubChem: 5359624
• NPASS: NPC189226