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CAS 54656-47-2 1-O-MethyljataManin D molecular structure lightbox
CAS RN: 54656-47-2

1-O-MethyljataManin D

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250509 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS54656-47-2
  • Purity/Analytical Methods: >99.0%
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54656-47-2 / (1R,3S,4S,6S,7S,8R)-8-methoxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol

Standard CAS: 54656-47-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54656-47-2
Multi CAS
Yes
Molecular Formula
C11H16O4
Molecular Weight
212.240000
Exact Mass
212.104859
InChI
InChI=1S/C11H16O4/c1-5-6-4-7(12)11(2)8(6)10(13-3)14-9(5)15-11/h6-10,12H,1,4H2,2-3H3/t6-,7+,8-,9+,10-,11-/m1/s1
InChIKey
JOARLHBRILUKFM-UATFONFRSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.9
TPSA
47.92

LogP / Solubility

WLOGP
0.66
MLOGP
0.58
Consensus LogP
0.41
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
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)
-3.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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