CAS RN: 125328-84-9
5-BROMO-4-CHLORO-3-INDOXYL-BETA-L-FUCOPYRANOSIDE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS125328-84-9
- Purity/Analytical Methods: >99.0%
125328-84-9 / (2R,3S,4R,5S,6S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-methyloxane-3,4,5-triol
Basic Information
CAS
125328-84-9
Multi CAS
No
Molecular Formula
C14H15BrClNO5
Molecular Weight
392.630000
Exact Mass
390.982210
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=CNC3=C2C(=C(C=C3)Br)Cl)O)O)O
InChI
InChI=1S/C14H15BrClNO5/c1-5-11(18)12(19)13(20)14(21-5)22-8-4-17-7-3-2-6(15)10(16)9(7)8/h2-5,11-14,17-20H,1H3/t5-,11+,12+,13-,14+/m0/s1
InChIKey
ZMYJTGDNFZJYFN-FAKBCLHFSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
4
Molar refractivity
83.99
TPSA
94.94
LogP / Solubility
WLOGP
1.79
MLOGP
1.6
XLogP3
1.7
Consensus LogP
1.7
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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