CAS RN: 489-86-1

(-)-GUAIOL

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  • Product code: starshine_CAS489-86-1
  • Purity/Analytical Methods: >99.0%
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489-86-1 / 2-[(3R,5S,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol

Standard CAS: 489-86-1 Multi CAS: Yes

Basic Information

CAS
489-86-1
Multi CAS
Yes
Molecular Formula
C15H26O
Molecular Weight
222.370000
Exact Mass
222.198365
InChI
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m1/s1
InChIKey
TWVJWDMOZJXUID-UTUOFQBUSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.23
TPSA
20.23

LogP / Solubility

WLOGP
3.92
MLOGP
3.45
XLogP3
3.1
Consensus LogP
3.49
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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