CAS RN: 84745-95-9
Eriocalyxin B
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS84745-95-9
- Purity/Analytical Methods: >99.0%
84745-95-9 / (9R,10S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,15-dione
Basic Information
CAS
84745-95-9
Multi CAS
Yes
Molecular Formula
C20H24O5
Molecular Weight
344.400000
Exact Mass
344.162374
InChI
InChI=1S/C20H24O5/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/h6-7,11-12,14,16,23-24H,1,4-5,8-9H2,2-3H3/t11-,12+,14-,16+,18-,19+,20-/m1/s1
InChIKey
RTIKCEKESDRWAE-UJVKWQRCSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
88.17
TPSA
83.83
LogP / Solubility
WLOGP
1.39
MLOGP
1.24
XLogP3
1.1
Consensus LogP
1.24
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
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)
-3.83
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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