2-Deuteriotridec-1-ene

Details

• Internal ID: 955eea40-861a-4e4f-80ed-abb8a49ec51a
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Unsaturated aliphatic hydrocarbons
• IUPAC Name: 2-deuteriotridec-1-ene
• SMILES (Canonical): CCCCCCCCCCCC=C
• SMILES (Isomeric): [2H]C(=C)CCCCCCCCCCC
• InChI: InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3/i3D
• InChI Key: VQOXUMQBYILCKR-WFVSFCRTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₆
• Molecular Weight: 183.35 g/mol
• Exact Mass: 183.209727575 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 5.09
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.8105	81.05%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4762	47.62%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9308	93.08%
OATP1B3 inhibitior	+	0.9291	92.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7394	73.94%
P-glycoprotein inhibitior	-	0.9503	95.03%
P-glycoprotein substrate	-	0.9313	93.13%
CYP3A4 substrate	-	0.7232	72.32%
CYP2C9 substrate	-	0.8315	83.15%
CYP2D6 substrate	-	0.7358	73.58%
CYP3A4 inhibition	-	0.9809	98.09%
CYP2C9 inhibition	-	0.9185	91.85%
CYP2C19 inhibition	-	0.9138	91.38%
CYP2D6 inhibition	-	0.9384	93.84%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9258	92.58%
CYP inhibitory promiscuity	-	0.5974	59.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.5044	50.44%
Eye corrosion	+	0.9575	95.75%
Eye irritation	+	0.9677	96.77%
Skin irritation	+	0.8263	82.63%
Skin corrosion	-	0.9755	97.55%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5057	50.57%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.7268	72.68%
skin sensitisation	+	0.9501	95.01%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5549	55.49%
Acute Oral Toxicity (c)	III	0.7440	74.40%
Estrogen receptor binding	-	0.8719	87.19%
Androgen receptor binding	-	0.8605	86.05%
Thyroid receptor binding	-	0.7379	73.79%
Glucocorticoid receptor binding	-	0.7766	77.66%
Aromatase binding	-	0.8518	85.18%
PPAR gamma	-	0.7888	78.88%
Honey bee toxicity	-	0.9907	99.07%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	+	0.8225	82.25%
Fish aquatic toxicity	+	0.9966	99.66%

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	95.47%	92.08%
CHEMBL240	Q12809	HERG	95.26%	89.76%
CHEMBL230	P35354	Cyclooxygenase-2	91.40%	89.63%
CHEMBL2581	P07339	Cathepsin D	90.78%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.99%	92.86%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.54%	85.94%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	89.21%	85.40%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.06%	97.29%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.64%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.37%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	87.83%	87.45%
CHEMBL221	P23219	Cyclooxygenase-1	86.18%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.65%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.98%	89.34%
CHEMBL2996	Q05655	Protein kinase C delta	80.95%	97.79%
CHEMBL1907	P15144	Aminopeptidase N	80.71%	93.31%

Plants that contains it

• Achillea millefolium

Cross-Links

• PubChem: 10821329
• NPASS: NPC7472