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CAS 466678-44-4 Pregabalin Lactam (S)-Isomer Lactose Adduct molecular structure lightbox
CAS RN: 466678-44-4

Pregabalin Lactam (S)-Isomer Lactose Adduct

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Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250126 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS466678-44-4
  • Purity/Analytical Methods: >99.0%
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466678-44-4 / 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(2-methylpropyl)pyrrolidin-2-one

Standard CAS: 466678-44-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
466678-44-4
Multi CAS
Yes
Molecular Formula
C20H35NO11
Molecular Weight
465.500000
Exact Mass
465.221011
InChI
InChI=1S/C20H35NO11/c1-8(2)3-9-4-12(24)21(5-9)19-16(28)15(27)18(11(7-23)30-19)32-20-17(29)14(26)13(25)10(6-22)31-20/h8-11,13-20,22-23,25-29H,3-7H2,1-2H3/t9-,10+,11+,13-,14-,15+,16+,17+,18+,19+,20-/m0/s1
InChIKey
BSKMCHXCKWARJQ-PZXPMIFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.95
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
7
Molar refractivity
105.68
TPSA
189.61

LogP / Solubility

WLOGP
-3.49
MLOGP
-3.04
XLogP3
-2.9
Consensus LogP
-3.14
Log S (ESOL)
-0.06
Class (ESOL)
Very soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.62
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.04

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8

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