CAS RN: 30062-15-8
2,3,6,7-TetraMethoxy-9-phenanthreneMethanol
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS30062-15-8
- Purity/Analytical Methods: >99.0%
30062-15-8 / (2,3,6,7-tetramethoxyphenanthren-9-yl)methanol
Basic Information
CAS
30062-15-8
Multi CAS
No
Molecular Formula
C19H20O5
Molecular Weight
328.400000
Exact Mass
328.131074
InChI
InChI=1S/C19H20O5/c1-21-16-6-11-5-12(10-20)14-8-18(23-3)19(24-4)9-15(14)13(11)7-17(16)22-2/h5-9,20H,10H2,1-4H3
InChIKey
NXODKZZQPOLNOO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
14
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
93.58
TPSA
57.15
LogP / Solubility
WLOGP
3.52
MLOGP
3.11
XLogP3
3.4
Consensus LogP
3.34
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
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)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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