CAS RN: 40004-96-4
trans-Cinnamoyl b-D-glucoside
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS40004-96-4
- Purity/Analytical Methods: >99.0%
40004-96-4 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenylprop-2-enoate
Basic Information
CAS
40004-96-4
Multi CAS
Yes
Molecular Formula
C15H18O7
Molecular Weight
310.300000
Exact Mass
310.105253
InChI
InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1
InChIKey
CJGRGYBLAHPYOM-HOLMNUNMSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
75.34
TPSA
116.45
LogP / Solubility
WLOGP
-0.96
MLOGP
-0.83
XLogP3
0.1
Consensus LogP
-0.56
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-5.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
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