CAS RN: 1570054-19-1
ent-Toddalolactone
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1570054-19-1
- Purity/Analytical Methods: >99.0%
1570054-19-1 / 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
Basic Information
CAS
1570054-19-1
Multi CAS
No
Molecular Formula
C16H20O6
Molecular Weight
308.330000
Exact Mass
308.125988
SMILES
CC(C)([C@H](CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O
InChI
InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m0/s1
InChIKey
GLWPLQBQHWYKRK-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
81.6
TPSA
89.13
LogP / Solubility
WLOGP
1.48
MLOGP
1.32
XLogP3
1.4
Consensus LogP
1.4
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly 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)
-3.55
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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