CAS RN: 59885-89-1
“ent-7α,9-Dihydroxy-15-oxokaur-16-en-19,6β-olide”
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS59885-89-1
- Purity/Analytical Methods: >99.0%
59885-89-1 / 2,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-7,12-dione
Basic Information
CAS
59885-89-1
Multi CAS
Yes
Molecular Formula
C20H26O5
Molecular Weight
346.400000
Exact Mass
346.178024
InChI
InChI=1S/C20H26O5/c1-10-11-5-8-20(24)18(3)7-4-6-17(2)13(18)12(25-16(17)23)15(22)19(20,9-11)14(10)21/h11-13,15,22,24H,1,4-9H2,2-3H3/t11-,12-,13-,15+,17-,18-,19+,20-/m1/s1
InChIKey
AZDQVPBPXMWTKM-IWRFGKRASA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
88.31
TPSA
83.83
LogP / Solubility
WLOGP
1.76
MLOGP
1.56
XLogP3
1.5
Consensus LogP
1.61
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-3.59
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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