CAS RN: 87530-26-5
1-(4-hydroxybenzyl)-4-methoxy-9,10-dihydropenanthrene-2,7-diol
Product Availability
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- Product code: starshine_CAS87530-26-5
- Purity/Analytical Methods: >99.0%
87530-26-5 / 1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
Basic Information
CAS
87530-26-5
Multi CAS
No
Molecular Formula
C22H20O4
Molecular Weight
348.400000
Exact Mass
348.136159
InChI
InChI=1S/C22H20O4/c1-26-21-12-20(25)19(10-13-2-5-15(23)6-3-13)18-8-4-14-11-16(24)7-9-17(14)22(18)21/h2-3,5-7,9,11-12,23-25H,4,8,10H2,1H3
InChIKey
XNPQRYUNKPQOPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
100.08
TPSA
69.92
LogP / Solubility
WLOGP
4.17
MLOGP
3.69
XLogP3
4.7
Consensus LogP
4.19
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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