CAS RN: 1632402-15-3
4,4′,4”,4”’-(methanetetrayltetra-4,1-phenylene)tetrakis-Phosphonic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINP887595
1632402-15-3 / [4-[tris(4-phosphonophenyl)methyl]phenyl]phosphonic acid
Basic Information
CAS
1632402-15-3
Multi CAS
No
Molecular Formula
C25H24O12P4
Molecular Weight
640.300000
Exact Mass
640.021824
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)P(=O)(O)O)(C3=CC=C(C=C3)P(=O)(O)O)C4=CC=C(C=C4)P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C25H24O12P4/c26-38(27,28)21-9-1-17(2-10-21)25(18-3-11-22(12-4-18)39(29,30)31,19-5-13-23(14-6-19)40(32,33)34)20-7-15-24(16-8-20)41(35,36)37/h1-16H,(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)
InChIKey
IWUHRMLGKIQARK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
24
Fraction Csp3
0.04
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
8
Molar refractivity
151.46
TPSA
230.12
LogP / Solubility
WLOGP
1.28
MLOGP
1.18
XLogP3
-0.9
Consensus LogP
0.52
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.72
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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