CAS RN: 82209-74-3
19-HYDROXY-8(17),13-LABDADIEN-16,15-OLIDE
Product Availability
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6 package records5 with current stock1 grade group
- Product code: starshine_CAS82209-74-3
- Purity/Analytical Methods: >99.0%
82209-74-3 / 4-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Basic Information
CAS
82209-74-3
Multi CAS
Yes
Molecular Formula
C20H30O3
Molecular Weight
318.400000
Exact Mass
318.219495
InChI
InChI=1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17-,19+,20+/m1/s1
InChIKey
WKKBRRFSRMDTJB-JYBIWHBTSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90.78
TPSA
46.53
LogP / Solubility
WLOGP
4.02
MLOGP
3.55
XLogP3
4.2
Consensus LogP
3.92
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
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)
-1.81
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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