CAS RN: 74639-14-8
Liquiritin apioside
Product Availability
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10 package records9 with current stock2 grade groups
- Product code: starshine_CAS74639-14-8
- Purity/Analytical Methods: >99.0%
74639-14-8 / (2S)-2-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
Basic Information
CAS
74639-14-8
Multi CAS
Yes
Molecular Formula
C26H30O13
Molecular Weight
550.500000
Exact Mass
550.168641
InChI
InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1
InChIKey
FTVKHUHJWDMWIR-DWMQJYMWSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
7
Molar refractivity
127.91
TPSA
204.83
LogP / Solubility
WLOGP
-1.26
MLOGP
-1.06
XLogP3
-0.8
Consensus LogP
-1.04
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.97
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5
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