CAS RN: 57444-62-9
RESINIFERATOXIN
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251207 | 1mg | In stock | Inquiry |
- Product code: starshine_CAS57444-62-9
- Purity/Analytical Methods: >99.0%
57444-62-9 / [(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate
Basic Information
CAS
57444-62-9
Multi CAS
Yes
Molecular Formula
C37H40O9
Molecular Weight
628.700000
Exact Mass
628.267233
InChI
InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
InChIKey
DSDNAKHZNJAGHN-MXTYGGKSSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
2
Molar refractivity
166.69
TPSA
120.75
LogP / Solubility
WLOGP
4.74
MLOGP
4.23
XLogP3
4.5
Consensus LogP
4.49
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-8.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.64
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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