CAS RN: 76045-49-3
Broussonin C
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS76045-49-3
- Purity/Analytical Methods: >99.0%
76045-49-3 / 4-[3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propyl]benzene-1,3-diol
Basic Information
CAS
76045-49-3
Multi CAS
Yes
Molecular Formula
C20H24O3
Molecular Weight
312.400000
Exact Mass
312.172545
InChI
InChI=1S/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3
InChIKey
CMOZGCJOTGLPKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
93.04
TPSA
60.69
LogP / Solubility
WLOGP
4.49
MLOGP
3.96
XLogP3
5.5
Consensus LogP
4.65
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble
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)
-1.44
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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