CAS RN: 461644-90-6
4β,12-dihydroxyguaian-6,10-diene
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS461644-90-6
- Purity/Analytical Methods: >99.0%
461644-90-6 / (1S,3aR,8aS)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
Basic Information
CAS
461644-90-6
Multi CAS
Yes
Molecular Formula
C15H24O2
Molecular Weight
236.350000
Exact Mass
236.177630
InChI
InChI=1S/C15H24O2/c1-10-5-6-11(14(2,3)16)9-13-12(10)7-8-15(13,4)17/h9,12-13,16-17H,1,5-8H2,2-4H3/t12-,13-,15-/m0/s1
InChIKey
SYQJVLQILKBDAA-YDHLFZDLSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.59
TPSA
40.46
LogP / Solubility
WLOGP
2.81
MLOGP
2.48
XLogP3
1.3
Consensus LogP
2.2
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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