Dicetyl Phosphate

Details

• Internal ID: e8a5111c-190f-4705-a697-c14b3a42745a
• Taxonomy: Organic acids and derivatives > Organic phosphoric acids and derivatives > Phosphate esters > Alkyl phosphates > Dialkyl phosphates
• IUPAC Name: dihexadecyl hydrogen phosphate
• InChI: InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)
• InChI Key: RNPXCFINMKSQPQ-UHFFFAOYSA-N
• Popularity: 909 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₆₇O₄P
• Molecular Weight: 546.80 g/mol
• Exact Mass: 546.47769761 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 14.50
• Atomic LogP (AlogP): 12.08
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 32

Synonyms

• 2197-63-9
• Dicetyl phosphate
• Dicetylphosphate
• Dicetyl hydrogen phosphate
• Bis(hexadecyl) phosphate
• Di-n-hexadecyl phosphate
• 1-Hexadecanol, hydrogen phosphate
• 2V6E5WN99N
• CHEBI:60424
• NSC-12429
• DTXSID7062243
• RefChem:586632
• DTXCID3036579
• 218-594-7
• Dihexadecyl hydrogen phosphate
• Dicetylphosphoric acid
• MFCD00008999
• dipalmityl phosphate
• Phosphoric acid dihexadecyl ester
• dipalmityl hydrogen phosphate
• 1-Hexadecanol hydrogen phosphate
• C32H67O4P
• Phosphoric acid, dihexadecyl ester
• EINECS 218-594-7
• NSC 12429
• BRN 1717117
• DHP, Dicetyl phosphate
• 1-Hexadecanol,1,1'-(hydrogen phosphate)
• Epitope ID:156812
• UNII-2V6E5WN99N
• SCHEMBL64861
• bis(hexadecyloxy)phosphinic acid
• orb2280665
• RNPXCFINMKSQPQ-UHFFFAOYSA-
• BCP32676
• NSC12429
• AKOS015903310
• Dicetyl phosphate;Dihexadecyl phosphate
• HY-W099547
• AS-60121
• BP-29565
• SY112963
• 1-Hexadecanol, 1,1'-(hydrogen phosphate)
• DB-045740
• CS-0152189
• NS00083318
• Dicetyl phosphate, Dihexadecyl phosphate, powder
• F689648
• Q27127272
• InChI=1/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8121	81.21%
Caco-2	-	0.7019	70.19%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7130	71.30%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9569	95.69%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5835	58.35%
P-glycoprotein inhibitior	-	0.5155	51.55%
P-glycoprotein substrate	-	0.9584	95.84%
CYP3A4 substrate	-	0.5850	58.50%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7895	78.95%
CYP3A4 inhibition	-	0.8934	89.34%
CYP2C9 inhibition	-	0.8511	85.11%
CYP2C19 inhibition	-	0.8483	84.83%
CYP2D6 inhibition	-	0.9086	90.86%
CYP1A2 inhibition	-	0.8826	88.26%
CYP2C8 inhibition	-	0.9141	91.41%
CYP inhibitory promiscuity	-	0.9140	91.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6305	63.05%
Eye corrosion	+	0.9653	96.53%
Eye irritation	+	0.5576	55.76%
Skin irritation	-	0.7029	70.29%
Skin corrosion	+	0.9704	97.04%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5771	57.71%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6138	61.38%
skin sensitisation	-	0.7158	71.58%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.8261	82.61%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.7605	76.05%
Acute Oral Toxicity (c)	III	0.6151	61.51%
Estrogen receptor binding	+	0.6447	64.47%
Androgen receptor binding	-	0.5644	56.44%
Thyroid receptor binding	+	0.6341	63.41%
Glucocorticoid receptor binding	-	0.6351	63.51%
Aromatase binding	-	0.5309	53.09%
PPAR gamma	+	0.6857	68.57%
Honey bee toxicity	-	0.9114	91.14%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6098	60.98%
Fish aquatic toxicity	+	0.9571	95.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	98.42%	97.29%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	96.38%	94.01%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.97%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.90%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.53%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.10%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	89.77%	87.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.56%	100.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	88.54%	80.33%
CHEMBL1907	P15144	Aminopeptidase N	88.23%	93.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.15%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.01%	92.08%
CHEMBL4040	P28482	MAP kinase ERK2	86.69%	83.82%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.65%	95.17%
CHEMBL230	P35354	Cyclooxygenase-2	84.34%	89.63%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.97%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	83.76%	94.73%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.75%	91.81%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	82.56%	90.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.10%	94.33%

Plants that contains it

• Lygodium japonicum

Cross-Links

• PubChem: 75143
• NPASS: NPC64621