CAS RN: 78821-43-9
Epibrassinolide
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS78821-43-9
- Purity/Analytical Methods: >99.0%
78821-43-9 / 15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
Basic Information
CAS
78821-43-9
Multi CAS
Yes
Molecular Formula
C28H48O6
Molecular Weight
480.700000
Exact Mass
480.345089
InChI
InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1
InChIKey
IXVMHGVQKLDRKH-QHBHMFGVSA-N
Physical Properties
Melting Point
256 - 258 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.96
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
129.52
TPSA
107.22
LogP / Solubility
WLOGP
3.39
MLOGP
3.02
XLogP3
4.8
Consensus LogP
3.74
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9.5
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