CAS RN: 800389-33-7
Agatharesinol acetonide
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS800389-33-7
- Purity/Analytical Methods: >99.0%
800389-33-7 / 4-[(E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-hydroxyphenyl)prop-1-enyl]phenol
Basic Information
CAS
800389-33-7
Multi CAS
Yes
Molecular Formula
C20H22O4
Molecular Weight
326.400000
Exact Mass
326.151809
InChI
InChI=1S/C20H22O4/c1-20(2)23-13-19(24-20)18(15-6-10-17(22)11-7-15)12-5-14-3-8-16(21)9-4-14/h3-12,18-19,21-22H,13H2,1-2H3/b12-5+/t18-,19+/m0/s1
InChIKey
DGNCNVJVRJKHEP-ORFBMEDESA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
92.89
TPSA
58.92
LogP / Solubility
WLOGP
4.05
MLOGP
3.58
XLogP3
3.8
Consensus LogP
3.81
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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