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CAS 419532-92-6 S14-95 molecular structure lightbox
CAS RN: 419532-92-6

S14-95

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251116 500μg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS419532-92-6
  • Purity/Analytical Methods: >99.0%
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419532-92-6 / [(1R,2S,5S,7R,10R)-2,6,6,10-tetramethyl-16-oxo-14-phenyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate

Standard CAS: 419532-92-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
419532-92-6
Multi CAS
No
Molecular Formula
C28H34O5
Molecular Weight
450.600000
Exact Mass
450.240624
InChI
InChI=1S/C28H34O5/c1-17(29)31-24-12-13-27(4)22(26(24,2)3)11-14-28(5)23(27)15-19-21(33-28)16-20(32-25(19)30)18-9-7-6-8-10-18/h6-10,16,22-24H,11-15H2,1-5H3/t22-,23+,24-,27-,28+/m0/s1
InChIKey
MIBRSIZECYPMLX-KZEXJIRGSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
126.04
TPSA
65.74

LogP / Solubility

WLOGP
5.78
MLOGP
5.12
XLogP3
5.7
Consensus LogP
5.53
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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