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CAS 1432064-69-1 10-O-AcetylisocalaMendiol molecular structure lightbox
CAS RN: 1432064-69-1

10-O-AcetylisocalaMendiol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250915 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1432064-69-1
  • Purity/Analytical Methods: >99.0%
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1432064-69-1 / [(1R,4S,4aR,8aR)-4a-hydroxy-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate

Standard CAS: 1432064-69-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1432064-69-1
Multi CAS
No
Molecular Formula
C17H28O3
Molecular Weight
280.400000
Exact Mass
280.203845
SMILES
CC(C)[C@@H]1CC[C@@]([C@H]2[C@]1(CC(=C)CC2)O)(C)OC(=O)C
InChI
InChI=1S/C17H28O3/c1-11(2)14-8-9-16(5,20-13(4)18)15-7-6-12(3)10-17(14,15)19/h11,14-15,19H,3,6-10H2,1-2,4-5H3/t14-,15-,16+,17+/m0/s1
InChIKey
VFQTZHSGAKUHKS-MWDXBVQZSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.16
TPSA
46.53

LogP / Solubility

WLOGP
3.46
MLOGP
3.06
XLogP3
3
Consensus LogP
3.17
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly 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)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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