CAS RN: 62041-01-4
3-Amino-4-imino-rifamycin S
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260317 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS62041-01-4
- Purity/Analytical Methods: >99.0%
62041-01-4 / [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26,27-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,24,26-octaen-13-yl] acetate
Basic Information
CAS
62041-01-4
Multi CAS
Yes
Molecular Formula
C37H47N3O11
Molecular Weight
709.800000
Exact Mass
709.321059
InChI
InChI=1S/C37H47N3O11/c1-15-11-10-12-16(2)36(47)40-28-27(39)26(38)23-24(32(28)45)31(44)20(6)34-25(23)35(46)37(8,51-34)49-14-13-22(48-9)17(3)33(50-21(7)41)19(5)30(43)18(4)29(15)42/h10-15,17-19,22,29-30,33,42-44H,38-39H2,1-9H3/b11-10+,14-13+,16-12-,40-28?/t15-,17+,18+,19+,22-,29-,30+,33+,37-/m0/s1
InChIKey
QBRFPWPICDILII-WVKYYCEASA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
6
Fraction Csp3
0.49
Rotatable bonds
2
H-bond acceptors
13
H-bond donors
5
Molar refractivity
186.42
TPSA
230.29
LogP / Solubility
WLOGP
3
MLOGP
2.7
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-6.09
Class (ESOL)
Insoluble
Log S (Ali)
-7.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7
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
Yes
Log Kp (skin permeation)
-4.92
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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