CAS RN: 56122-34-0
1-(4-Hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
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- Product code: starshine_CAS56122-34-0
- Purity/Analytical Methods: >99.0%
56122-34-0 / 1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
Basic Information
CAS
56122-34-0
Multi CAS
No
Molecular Formula
C16H18O5
Molecular Weight
290.310000
Exact Mass
290.115424
InChI
InChI=1S/C16H18O5/c1-20-13-4-2-3-5-14(13)21-15(10-17)16(19)11-6-8-12(18)9-7-11/h2-9,15-19H,10H2,1H3
InChIKey
KQUCJPUVVALEHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
77.56
TPSA
79.15
LogP / Solubility
WLOGP
1.87
MLOGP
1.66
XLogP3
1.7
Consensus LogP
1.74
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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