CAS RN: 8025-81-8
Spiramycin
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTS0575
- Purity/Analytical Methods: >90.0%(HPLC)
8025-81-8 / 2-[6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Basic Information
CAS
8025-81-8
Multi CAS
Yes
Molecular Formula
C43H74N2O14
Molecular Weight
843.100000
Exact Mass
842.514005
InChI
InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3
InChIKey
ACTOXUHEUCPTEW-UHFFFAOYSA-N
Physical Properties
Appearance
Amorphous
Computed Properties
Structural Parameters
Heavy atom count
59
Fraction Csp3
0.86
Rotatable bonds
11
H-bond acceptors
16
H-bond donors
4
Molar refractivity
216.89
TPSA
195.38
LogP / Solubility
WLOGP
2.33
MLOGP
2.12
XLogP3
2.1
Consensus LogP
2.18
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.39
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.21
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
10
