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CAS 31685-80-0 pinusolide molecular structure lightbox
CAS RN: 31685-80-0

pinusolide

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3 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS31685-80-0
  • Purity/Analytical Methods: >99.0%
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31685-80-0 / methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

Standard CAS: 31685-80-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
31685-80-0
Multi CAS
Yes
Molecular Formula
C21H30O4
Molecular Weight
346.500000
Exact Mass
346.214409
InChI
InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1
InChIKey
WTKBZJAWPZXKJU-NLEAXPPASA-N

Physical Properties

Melting Point
83 - 84 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
95.71
TPSA
52.6

LogP / Solubility

WLOGP
4.2
MLOGP
3.72
XLogP3
4.5
Consensus LogP
4.14
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
Class (SILICOS-IT)
Slightly soluble

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)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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