CAS RN: 168433-86-1
rhodiocyanoside A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS168433-86-1
- Purity/Analytical Methods: >99.0%
168433-86-1 / (Z)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
Basic Information
CAS
168433-86-1
Multi CAS
No
Molecular Formula
C11H17NO6
Molecular Weight
259.260000
Exact Mass
259.105587
SMILES
C/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C#N
InChI
InChI=1S/C11H17NO6/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-11,13-16H,3,5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1
InChIKey
ZMELGIPFIBWPHX-GMLQCYRESA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.73
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
59.09
TPSA
123.17
LogP / Solubility
WLOGP
-1.73
MLOGP
-1.51
XLogP3
-1.8
Consensus LogP
-1.68
Log S (ESOL)
-0.1
Class (ESOL)
Very soluble
Log S (Ali)
-0.44
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.39
Class (SILICOS-IT)
Very 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)
-5.53
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
4
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