10,10-Dideuterioundecan-1-ol

Details

• Internal ID: 31325acf-c0c5-40e6-a08e-0bd3334f82ae
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 10,10-dideuterioundecan-1-ol
• SMILES (Canonical): CCCCCCCCCCCO
• SMILES (Isomeric): [2H]C([2H])(C)CCCCCCCCCO
• InChI: InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3/i2D2
• InChI Key: KJIOQYGWTQBHNH-CBTSVUPCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₄O
• Molecular Weight: 174.32 g/mol
• Exact Mass: 174.195268877 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	+	0.7171	71.71%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.6786	67.86%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.9302	93.02%
OATP1B3 inhibitior	+	0.8910	89.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8770	87.70%
P-glycoprotein inhibitior	-	0.9581	95.81%
P-glycoprotein substrate	-	0.9164	91.64%
CYP3A4 substrate	-	0.6619	66.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7296	72.96%
CYP3A4 inhibition	-	0.8808	88.08%
CYP2C9 inhibition	-	0.8602	86.02%
CYP2C19 inhibition	-	0.9229	92.29%
CYP2D6 inhibition	-	0.9249	92.49%
CYP1A2 inhibition	+	0.5149	51.49%
CYP2C8 inhibition	-	0.9531	95.31%
CYP inhibitory promiscuity	-	0.8996	89.96%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.7253	72.53%
Eye corrosion	+	0.7134	71.34%
Eye irritation	+	0.8006	80.06%
Skin irritation	+	0.7135	71.35%
Skin corrosion	-	0.9624	96.24%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4806	48.06%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6293	62.93%
skin sensitisation	+	0.8263	82.63%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5737	57.37%
Acute Oral Toxicity (c)	III	0.8805	88.05%
Estrogen receptor binding	-	0.8327	83.27%
Androgen receptor binding	-	0.8261	82.61%
Thyroid receptor binding	-	0.7112	71.12%
Glucocorticoid receptor binding	-	0.6900	69.00%
Aromatase binding	-	0.8933	89.33%
PPAR gamma	-	0.7238	72.38%
Honey bee toxicity	-	0.9660	96.60%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7739	77.39%
Fish aquatic toxicity	+	0.7133	71.33%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	2.5 nM; 354.8 nM	Potency; Potency	via Super-PRED; via Super-PRED
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	12.6 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2885	P07451	Carbonic anhydrase III	94.65%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.94%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.31%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.30%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.12%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	90.28%	89.63%
CHEMBL2581	P07339	Cathepsin D	89.31%	98.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.08%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.66%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.08%	85.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.66%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.40%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.02%	97.79%

Plants that contains it

• Ruta graveolens

Cross-Links

• PubChem: 11789713
• NPASS: NPC12766