CAS RN: 69363-14-0
Gomisin K3
Product Availability
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11 package records7 with current stock4 grade groups
- Product code: ICTG0542
- Purity/Analytical Methods: >98.0%(GC)
69363-14-0 / (9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-3-ol
Basic Information
CAS
69363-14-0
Multi CAS
Yes
Molecular Formula
C23H30O6
Molecular Weight
402.500000
Exact Mass
402.204239
InChI
InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m0/s1
InChIKey
FYSHYFPJBONYCQ-QWHCGFSZSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
112.04
TPSA
66.38
LogP / Solubility
WLOGP
4.47
MLOGP
3.96
XLogP3
4.9
Consensus LogP
4.44
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.59
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
