CAS RN: 885315-96-8
Kongensin A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS885315-96-8
- Purity/Analytical Methods: >99.0%
885315-96-8 / [(2R,4R,8R,9S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
Basic Information
CAS
885315-96-8
Multi CAS
Yes
Molecular Formula
C22H30O5
Molecular Weight
374.500000
Exact Mass
374.209324
InChI
InChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)17(11-16(24)15(10-14)20(12)26)21(3,4)9-8-19(22)27-13(2)23/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3/t14-,16-,17-,19-,22-/m1/s1
InChIKey
NUUWPMNNBHROPI-ASAQZKIWSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.68
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
100.75
TPSA
80.67
LogP / Solubility
WLOGP
3.16
MLOGP
2.8
XLogP3
2.6
Consensus LogP
2.85
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
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
Yes
Log Kp (skin permeation)
-2.76
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
8.5
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