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CAS 79952-42-4 MONACOLIN J molecular structure lightbox
CAS RN: 79952-42-4

MONACOLIN J

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7 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250612 100mg In stock Inquiry
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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260320 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS79952-42-4
  • Purity/Analytical Methods: >99.0%
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79952-42-4 / 4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one

Standard CAS: 79952-42-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79952-42-4
Multi CAS
Yes
Molecular Formula
C19H28O4
Molecular Weight
320.400000
Exact Mass
320.198759
InChI
InChI=1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1
InChIKey
ZDFOBOYQVYMVCW-IRUSZSJRSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.74
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
87.51
TPSA
66.76

LogP / Solubility

WLOGP
2.6
MLOGP
2.3
XLogP3
2.3
Consensus LogP
2.4
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6

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