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CAS 4608-49-5 LARIXYL ACETATE molecular structure lightbox
CAS RN: 4608-49-5

LARIXYL ACETATE

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2 package records0 with current stock1 grade group
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Batchno.20251102 25mg Out of stock Inquiry
Batchno.20250209 5mg Out of stock Inquiry
  • Product code: starshine_CAS4608-49-5
  • Purity/Analytical Methods: >99.0%
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4608-49-5 / [(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

Standard CAS: 4608-49-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4608-49-5
Multi CAS
Yes
Molecular Formula
C22H36O3
Molecular Weight
348.500000
Exact Mass
348.266445
InChI
InChI=1S/C22H36O3/c1-8-21(6,24)13-10-17-15(2)14-18(25-16(3)23)19-20(4,5)11-9-12-22(17,19)7/h8,17-19,24H,1-2,9-14H2,3-7H3/t17-,18-,19-,21+,22+/m0/s1
InChIKey
WCNCDVQMEQJFGH-TZWCSUAMSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.77
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
102.08
TPSA
46.53

LogP / Solubility

WLOGP
5.04
MLOGP
4.46
XLogP3
5.1
Consensus LogP
4.87
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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