CAS RN: 2105904-82-1
AB 680)
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10 package records9 with current stock2 grade groups
- Product code: starshine_CAS2105904-82-1
- Purity/Analytical Methods: >99.0%
2105904-82-1 / [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
Basic Information
CAS
2105904-82-1
Multi CAS
No
Molecular Formula
C20H24ClFN4O9P2
Molecular Weight
580.800000
Exact Mass
580.069108
SMILES
C[C@@H](C1=CC=CC=C1F)NC2=CC(=NC3=C2C=NN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl
InChI
InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1
InChIKey
MFYLCAMJNGIULC-KCVUFLITSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
15
Fraction Csp3
0.4
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
6
Molar refractivity
129.59
TPSA
196.49
LogP / Solubility
WLOGP
2.35
MLOGP
2.12
XLogP3
-0.7
Consensus LogP
1.26
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.59
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
7.5
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