CAS RN: 35730-78-0
cynaropicrin
Product Availability
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8 package records8 with current stock2 grade groups
- Product code: starshine_CAS35730-78-0
- Purity/Analytical Methods: >99.0%
35730-78-0 / [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
Basic Information
CAS
35730-78-0
Multi CAS
Yes
Molecular Formula
C19H22O6
Molecular Weight
346.400000
Exact Mass
346.141638
InChI
InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1
InChIKey
KHSCYOFDKADJDJ-NQLMQOPMSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
89.12
TPSA
93.06
LogP / Solubility
WLOGP
1.06
MLOGP
0.95
XLogP3
0.6
Consensus LogP
0.87
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
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)
-4.08
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
5.5
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