CAS RN: 735-46-6
hamaudol
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS735-46-6
- Purity/Analytical Methods: >99.0%
735-46-6 / (3S)-3,5-dihydroxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
Basic Information
CAS
735-46-6
Multi CAS
Yes
Molecular Formula
C15H16O5
Molecular Weight
276.280000
Exact Mass
276.099774
InChI
InChI=1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)18)5-12(17)15(2,3)20-10/h4,6,12,17-18H,5H2,1-3H3/t12-/m0/s1
InChIKey
VOTLUFSYIRHICX-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
73.3
TPSA
79.9
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
2.1
Consensus LogP
1.88
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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