CAS RN: 30220-43-0
EFFUSANIN A
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS30220-43-0
- Purity/Analytical Methods: >99.0%
30220-43-0 / (1S,2S,5R,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
Basic Information
CAS
30220-43-0
Multi CAS
Yes
Molecular Formula
C20H28O5
Molecular Weight
348.400000
Exact Mass
348.193674
InChI
InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12+,13+,14-,16+,18-,19+,20-/m1/s1
InChIKey
PXLVZESUZUOWAJ-SLMDOUBJSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.85
H-bond acceptors
5
H-bond donors
3
Molar refractivity
89.26
TPSA
86.99
LogP / Solubility
WLOGP
1.4
MLOGP
1.25
XLogP3
1.2
Consensus LogP
1.28
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
10
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