CAS RN: 901-44-0
4,4′-ISOPROPYLIDENEBIS(2-PHENOXYETHANOL)
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS901-44-0
- Purity/Analytical Methods: >99.0%
901-44-0 / 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol
Basic Information
CAS
901-44-0
Multi CAS
No
Molecular Formula
C19H24O4
Molecular Weight
316.400000
Exact Mass
316.167459
InChI
InChI=1S/C19H24O4/c1-19(2,15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21/h3-10,20-21H,11-14H2,1-2H3
InChIKey
UUAGPGQUHZVJBQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
90.17
TPSA
58.92
LogP / Solubility
WLOGP
2.75
MLOGP
2.44
XLogP3
3.3
Consensus LogP
2.83
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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