![CAS 1415472-28-4 D-Glucitol, 1,5-anhydro-1-C-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-4-benzofuranyl]-, (1S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1415472-28-4.gif)
CAS RN: 1415472-28-4
D-Glucitol, 1,5-anhydro-1-C-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-4-benzofuranyl]-, (1S)-
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1415472-28-4
- Purity/Analytical Methods: >99.0%
1415472-28-4 / (2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
1415472-28-4
Multi CAS
No
Molecular Formula
C24H27ClO6
Molecular Weight
446.900000
Exact Mass
446.149616
SMILES
C1CC1C2=CC=C(C=C2)CC3=CC(=C4CCOC4=C3Cl)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C24H27ClO6/c25-19-15(9-12-1-3-13(4-2-12)14-5-6-14)10-17(16-7-8-30-23(16)19)24-22(29)21(28)20(27)18(11-26)31-24/h1-4,10,14,18,20-22,24,26-29H,5-9,11H2/t18-,20-,21+,22-,24+/m1/s1
InChIKey
KORCWPOBTZTAFI-YVTYUBGGSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
114.59
TPSA
99.38
LogP / Solubility
WLOGP
2.26
MLOGP
2.02
XLogP3
2.9
Consensus LogP
2.39
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
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
6
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