CAS RN: 66280-26-0
Pregomisin
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS66280-26-0
- Purity/Analytical Methods: >99.0%
66280-26-0 / 5-[(2S,3R)-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
Basic Information
CAS
66280-26-0
Multi CAS
Yes
Molecular Formula
C22H30O6
Molecular Weight
390.500000
Exact Mass
390.204239
InChI
InChI=1S/C22H30O6/c1-13(7-15-9-17(23)21(27-5)19(11-15)25-3)14(2)8-16-10-18(24)22(28-6)20(12-16)26-4/h9-14,23-24H,7-8H2,1-6H3/t13-,14+
InChIKey
RLRKIWSBYUZHIJ-OKILXGFUSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
108.16
TPSA
77.38
LogP / Solubility
WLOGP
4.19
MLOGP
3.71
XLogP3
4.9
Consensus LogP
4.27
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.76
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
