CAS RN: 51670-40-7
kadsurin
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS51670-40-7
- Purity/Analytical Methods: >99.0%
51670-40-7 / [(9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate
Basic Information
CAS
51670-40-7
Multi CAS
Yes
Molecular Formula
C25H30O8
Molecular Weight
458.500000
Exact Mass
458.194068
InChI
InChI=1S/C25H30O8/c1-12-8-15-9-17(27-4)22(28-5)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-18-23(25(20)30-7)32-11-31-18/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13-,21-/m1/s1
InChIKey
QUGMSTJBNZWXQS-SQHYZVFZSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
8
Molar refractivity
120.75
TPSA
81.68
LogP / Solubility
WLOGP
4.55
MLOGP
4.03
XLogP3
4.6
Consensus LogP
4.39
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
Customers Also Viewed
-
-
-
3-(4-OXO-1,2,3-BENZOTRIAZIN-3(4H)-YL)PROPANOIC ACID
- CAS RN: 51672-79-8
- Product Code: SSC-158619
-
-
-
