3,7-Dimethyldecane

Details

• Internal ID: 7297e98c-aeb4-4364-b38e-c03a0c698332
• Taxonomy: Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
• IUPAC Name: 3,7-dimethyldecane
• SMILES (Canonical): CCCC(C)CCCC(C)CC
• SMILES (Isomeric): CCCC(C)CCCC(C)CC
• InChI: InChI=1S/C12H26/c1-5-8-12(4)10-7-9-11(3)6-2/h11-12H,5-10H2,1-4H3
• InChI Key: VDAVEASVPZDNQB-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₆
• Molecular Weight: 170.33 g/mol
• Exact Mass: 170.203450829 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 4.64
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• Decane, 3,7-dimethyl-
• 17312-54-8
• 3,7-dimethyl-Decane
• 3,7-Dimethyldecane #
• DTXSID80864768
• CHEBI:183292
• VDAVEASVPZDNQB-UHFFFAOYSA-N
• LMFA11000382

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.9480	94.80%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Lysosomes	0.5432	54.32%
OATP2B1 inhibitior	-	0.8402	84.02%
OATP1B1 inhibitior	+	0.9479	94.79%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8345	83.45%
P-glycoprotein inhibitior	-	0.9594	95.94%
P-glycoprotein substrate	-	0.8462	84.62%
CYP3A4 substrate	-	0.7184	71.84%
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	-	0.9878	98.78%
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	+	0.9560	95.60%
Skin irritation	+	0.8624	86.24%
Skin corrosion	-	0.9704	97.04%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6324	63.24%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.9268	92.68%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	-	0.9086	90.86%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.5356	53.56%
Acute Oral Toxicity (c)	III	0.5369	53.69%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	-	0.9125	91.25%
Thyroid receptor binding	-	0.6002	60.02%
Glucocorticoid receptor binding	-	0.8839	88.39%
Aromatase binding	-	0.8257	82.57%
PPAR gamma	-	0.8557	85.57%
Honey bee toxicity	-	0.9789	97.89%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
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
CHEMBL2581	P07339	Cathepsin D	92.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.05%	97.25%
CHEMBL2885	P07451	Carbonic anhydrase III	86.01%	87.45%
CHEMBL1907	P15144	Aminopeptidase N	85.89%	93.31%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.61%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.04%	93.56%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	82.98%	95.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.44%	97.29%

Plants that contains it

• Rhodiola crenulata

Cross-Links

• PubChem: 28468
• NPASS: NPC132322