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CAS 27958-06-1 DEACETYLANISOMYCIN FROM STREPTOMYCES*GRISEOLUS molecular structure lightbox
CAS RN: 27958-06-1

DEACETYLANISOMYCIN FROM STREPTOMYCES*GRISEOLUS

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Batchno.20250623 5mg Out of stock Inquiry
  • Product code: starshine_CAS27958-06-1
  • Purity/Analytical Methods: >99.0%
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27958-06-1 / 2-[(4-methoxyphenyl)methyl]pyrrolidine-3,4-diol

Standard CAS: 27958-06-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
27958-06-1
Multi CAS
Yes
Molecular Formula
C12H17NO3
Molecular Weight
223.270000
Exact Mass
223.120843
InChI
InChI=1S/C12H17NO3/c1-16-9-4-2-8(3-5-9)6-10-12(15)11(14)7-13-10/h2-5,10-15H,6-7H2,1H3/t10-,11+,12+/m1/s1
InChIKey
UMWAPBCLJQSOJX-WOPDTQHZSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
60.5
TPSA
61.72

LogP / Solubility

WLOGP
-0.07
MLOGP
-0.06
XLogP3
0.3
Consensus LogP
0.06
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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