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CAS 2245255-65-4 GSK2807 molecular structure lightbox
CAS RN: 2245255-65-4

GSK2807

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250303 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2245255-65-4
  • Purity/Analytical Methods: >99.0%
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2245255-65-4 / (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid

Standard CAS: 2245255-65-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2245255-65-4
Multi CAS
No
Molecular Formula
C19H32N8O5
Molecular Weight
452.500000
Exact Mass
452.249566
SMILES
CN(C)CCCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C19H32N8O5/c1-25(2)5-3-6-26(7-4-11(20)19(30)31)8-12-14(28)15(29)18(32-12)27-10-24-13-16(21)22-9-23-17(13)27/h9-12,14-15,18,28-29H,3-8,20H2,1-2H3,(H,30,31)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1
InChIKey
FYXRZDCUJHGULY-URQYDQELSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
9
Fraction Csp3
0.68
Rotatable bonds
11
H-bond acceptors
12
H-bond donors
5
Molar refractivity
115.5
TPSA
189.11

LogP / Solubility

WLOGP
-1.92
MLOGP
-1.66
XLogP3
-3.7
Consensus LogP
-2.43
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately 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)
-6.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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