CAS RN: 82413-20-5
Droloxifene
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS82413-20-5
- Purity/Analytical Methods: >99.0%
82413-20-5 / 3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
Basic Information
CAS
82413-20-5
Multi CAS
Yes
Molecular Formula
C26H29NO2
Molecular Weight
387.500000
Exact Mass
387.219829
InChI
InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+
InChIKey
ZQZFYGIXNQKOAV-OCEACIFDSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
121.25
TPSA
32.7
LogP / Solubility
WLOGP
5.7
MLOGP
5.04
XLogP3
6.8
Consensus LogP
5.85
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.87
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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