CAS RN: 70622-80-9
MNP-GLC
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS70622-80-9
- Purity/Analytical Methods: >99.0%
70622-80-9 / 2-(hydroxymethyl)-6-[2-methoxy-4-(2-nitroethenyl)phenoxy]oxane-3,4,5-triol
Basic Information
CAS
70622-80-9
Multi CAS
Yes
Molecular Formula
C15H19NO9
Molecular Weight
357.310000
Exact Mass
357.105981
InChI
InChI=1S/C15H19NO9/c1-23-10-6-8(4-5-16(21)22)2-3-9(10)24-15-14(20)13(19)12(18)11(7-17)25-15/h2-6,11-15,17-20H,7H2,1H3
InChIKey
VLHYYNTWHBRKNT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
4
Molar refractivity
83.42
TPSA
151.75
LogP / Solubility
WLOGP
-0.88
MLOGP
-0.75
XLogP3
-0.8
Consensus LogP
-0.81
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
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)
-5.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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- Product Code: starshine_CAS70624-18-9
- Purity/Analytical method: >99.0%
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