CAS RN: 2370885-23-5
2,6-DPPEAQ
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock2 grade groups
- Product code: ICTD5765
- Purity/Analytical Methods: >90.0%(T)
2370885-23-5 / 3-[9,10-dioxo-6-(3-phosphonopropoxy)anthracen-2-yl]oxypropylphosphonic acid
Basic Information
CAS
2370885-23-5
Multi CAS
No
Molecular Formula
C20H22O10P2
Molecular Weight
484.300000
Exact Mass
484.068821
SMILES
C1=CC2=C(C=C1OCCCP(=O)(O)O)C(=O)C3=C(C2=O)C=C(C=C3)OCCCP(=O)(O)O
InChI
InChI=1S/C20H22O10P2/c21-19-16-6-4-14(30-8-2-10-32(26,27)28)12-18(16)20(22)15-5-3-13(11-17(15)19)29-7-1-9-31(23,24)25/h3-6,11-12H,1-2,7-10H2,(H2,23,24,25)(H2,26,27,28)
InChIKey
SZTRXLVGBSQAOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
4
Molar refractivity
113.8
TPSA
167.66
LogP / Solubility
WLOGP
2.36
MLOGP
2.11
XLogP3
-0.1
Consensus LogP
1.46
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
-
2,2′-(2-Vinylanthracene-9,10-diylidene)bis(1,3-dithiole)
- CAS RN: 736998-56-4
- Product Code: ICTV0136
- Purity/Analytical method: >98.0%(GC)
-
2,2′-(2-Vinylanthracene-9,10-diylidene)dimalononitrile
- CAS RN: 1612793-07-3
- Product Code: SSC-068940
-
Bis(2,2,6,6-tetramethyl-4-piperidyl-1-oxyl) Sebacate
- CAS RN: 2516-92-9
- Product Code: SSC-120802
-
2-(4-Nitrophenyl)-4,4,5,5-tetramethylimidazoline-3-oxide-1-oxyl Free Radical
- CAS RN: 38582-73-9
- Product Code: ICTD2295
