Diisopropyl Methylphosphonate

Details

• Internal ID: e692f5ab-b339-46e3-b185-b9b6dfc47307
• Taxonomy: Organic acids and derivatives > Organic phosphonic acids and derivatives > Phosphonic acid diesters > Dialkyl alkylphosphonates
• IUPAC Name: 2-[methyl(propan-2-yloxy)phosphoryl]oxypropane
• InChI: InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3
• InChI Key: WOAFDHWYKSOANX-UHFFFAOYSA-N
• Popularity: 230 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₇O₃P
• Molecular Weight: 180.18 g/mol
• Exact Mass: 180.09153140 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 1445-75-6
• Diisopropyl methanephosphonate
• Bis(1-methylethyl) methylphosphonate
• Methylphosphonic acid bis(1-methylethyl)ester
• 56V3OG5DC7
• DTXSID5024051
• CHEBI:77325
• Phosphonic acid, methyl-, bis(1-methylethyl) ester
• DTXCID304051
• Diisopropyl methylphosphonate (DIMP)
• RefChem:587905
• 215-896-0
• Phosphonic acid, P-methyl-, bis(1-methylethyl) ester
• METHYLPHOSPHONIC ACID DIISOPROPYL ESTER
• MFCD00015022
• 2-[methyl(propan-2-yloxy)phosphoryl]oxypropane
• 2-[isopropoxy(methyl)phosphoryl]oxypropane
• Phosphonic acid, methyl-, diisopropyl ester
• CAS-1445-75-6
• HSDB 6864
• EINECS 215-896-0
• p-Methyl-bis(1-Methylethyl) Ester Phosphonic acid; DIMP
• BRN 1761635
• UNII-56V3OG5DC7
• Dimp (phosphonate)
• 4-04-00-03501 (Beilstein Handbook Reference)
• SCHEMBL472052
• SCHEMBL2697259
• CHEMBL1232236
• o,o-Diisopropyl methylphosphonate
• Tox21_201712
• Tox21_300474
• AKOS006229159
• DB02127
• methyl-phosphonic acid diisopropyl ester
• NCGC00248074-01
• NCGC00254262-01
• NCGC00259261-01
• SY247913
• DB-009689
• NS00015668
• Phosphonic acid, methyl-, o,o-bis-isopropyl ester
• Phosphonic acid,p-methyl-,bis(1-methylethyl)ester
• Q5276479

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9385	93.85%
Caco-2	+	0.6247	62.47%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8442	84.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9691	96.91%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9515	95.15%
P-glycoprotein inhibitior	-	0.9439	94.39%
P-glycoprotein substrate	-	0.9742	97.42%
CYP3A4 substrate	-	0.6929	69.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8155	81.55%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	-	0.8603	86.03%
CYP2C19 inhibition	-	0.7871	78.71%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.9050	90.50%
CYP2C8 inhibition	-	0.9935	99.35%
CYP inhibitory promiscuity	-	0.9176	91.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5700	57.00%
Carcinogenicity (trinary)	Warning	0.4899	48.99%
Eye corrosion	+	0.6696	66.96%
Eye irritation	+	0.7625	76.25%
Skin irritation	+	0.6403	64.03%
Skin corrosion	-	0.9818	98.18%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7865	78.65%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8061	80.61%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.7854	78.54%
Acute Oral Toxicity (c)	III	0.7753	77.53%
Estrogen receptor binding	-	0.8715	87.15%
Androgen receptor binding	-	0.7589	75.89%
Thyroid receptor binding	-	0.7550	75.50%
Glucocorticoid receptor binding	-	0.9257	92.57%
Aromatase binding	-	0.5579	55.79%
PPAR gamma	-	0.8758	87.58%
Honey bee toxicity	+	0.7572	75.72%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.5713	57.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.12%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	83.12%	93.31%

Plants that contains it

• Ficus carica

Cross-Links

• PubChem: 3073
• NPASS: NPC68114