CAS RN: 77636-08-9
Toddanone
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS77636-08-9
- Purity/Analytical Methods: >99.0%
77636-08-9 / 6-(2-hydroxy-3-methylbut-3-enyl)-5,7-dimethoxychromen-2-one
Basic Information
CAS
77636-08-9
Multi CAS
Yes
Molecular Formula
C16H18O5
Molecular Weight
290.310000
Exact Mass
290.115424
InChI
InChI=1S/C16H18O5/c1-9(2)12(17)7-11-13(19-3)8-14-10(16(11)20-4)5-6-15(18)21-14/h5-6,8-9H,7H2,1-4H3
InChIKey
UBBJEHXBMMIIEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
80.11
TPSA
68.9
LogP / Solubility
WLOGP
2.29
MLOGP
2.03
XLogP3
2.7
Consensus LogP
2.34
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
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
3
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