CAS RN: 35082-49-6
CERCOSPORIN
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS35082-49-6
- Purity/Analytical Methods: >99.0%
35082-49-6 / 7,19-dihydroxy-5,21-bis(2-hydroxypropyl)-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaene-9,17-dione
Basic Information
CAS
35082-49-6
Multi CAS
Yes
Molecular Formula
C29H26O10
Molecular Weight
534.500000
Exact Mass
534.152597
InChI
InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-31,34-35H,5-6,9H2,1-4H3
InChIKey
MXLWQNCWIIZUQT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
20
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
4
Molar refractivity
144.7
TPSA
151.98
LogP / Solubility
WLOGP
2.9
MLOGP
2.59
XLogP3
4
Consensus LogP
3.16
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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