CAS RN: 65725-11-3
Lactucopicrin
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS65725-11-3
- Purity/Analytical Methods: >99.0%
65725-11-3 / [(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate
Basic Information
CAS
65725-11-3
Multi CAS
Yes
Molecular Formula
C23H22O7
Molecular Weight
410.400000
Exact Mass
410.136553
InChI
InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1
InChIKey
UMVSOHBRAQTGQI-XGARDCMYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
105.18
TPSA
110.13
LogP / Solubility
WLOGP
1.78
MLOGP
1.59
XLogP3
1.1
Consensus LogP
1.49
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-3.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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