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CAS 1807632-95-6 Dapagliflozin iMpurity molecular structure lightbox
CAS RN: 1807632-95-6

Dapagliflozin iMpurity

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250825 50mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1807632-95-6
  • Purity/Analytical Methods: >99.0%
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1807632-95-6 / (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 1807632-95-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1807632-95-6
Multi CAS
No
Molecular Formula
C21H25BrO6
Molecular Weight
453.300000
Exact Mass
452.083450
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Br
InChI
InChI=1S/C21H25BrO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKey
UABOQFANGSVXKK-ADAARDCZSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
4
Molar refractivity
107.28
TPSA
99.38

LogP / Solubility

WLOGP
1.95
MLOGP
1.75
XLogP3
2.4
Consensus LogP
2.03
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly 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)
-4.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P319, P330, P337+P317, P391, and P501

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