CAS RN: 25405-62-3
2-NITROPHENYL-BETA-D-GALACTOPYRANOSIDE-6-PHOSPHATE DICYCLOHEXYL
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS25405-62-3
- Purity/Analytical Methods: >99.0%
25405-62-3 / dicyclohexyl [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxan-2-yl]methyl phosphate
Basic Information
CAS
25405-62-3
Multi CAS
No
Molecular Formula
C24H36NO11P
Molecular Weight
545.500000
Exact Mass
545.202598
SMILES
C1CCC(CC1)OP(=O)(OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3[N+](=O)[O-])O)O)O)OC4CCCCC4
InChI
InChI=1S/C24H36NO11P/c26-21-20(34-24(23(28)22(21)27)33-19-14-8-7-13-18(19)25(29)30)15-32-37(31,35-16-9-3-1-4-10-16)36-17-11-5-2-6-12-17/h7-8,13-14,16-17,20-24,26-28H,1-6,9-12,15H2/t20-,21+,22+,23-,24-/m1/s1
InChIKey
YNUKPCQKWYGQSA-OYTPZHDJSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
3
Molar refractivity
129.88
TPSA
167.05
LogP / Solubility
WLOGP
3.6
MLOGP
3.21
XLogP3
2.6
Consensus LogP
3.14
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-3.49
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
7
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