CAS RN: 142542-89-0
CIMIDAHURNINE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260207 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS142542-89-0
- Purity/Analytical Methods: >99.0%
142542-89-0 / (2S,3R,4S,5S,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
142542-89-0
Multi CAS
No
Molecular Formula
C14H20O8
Molecular Weight
316.300000
Exact Mass
316.115818
SMILES
C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C14H20O8/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1
InChIKey
QOGCASCQGJEYDO-RKQHYHRCSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
6
Molar refractivity
73.29
TPSA
139.84
LogP / Solubility
WLOGP
-1.89
MLOGP
-1.65
XLogP3
-1.3
Consensus LogP
-1.61
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-0.79
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.74
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)
-5.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5
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