CAS RN: 284492-02-0
3-N-FMOC-3-(4-METHOXYPHENYL)PROPIONIC ACID
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- Product code: starshine_CAS284492-02-0
- Purity/Analytical Methods: >99.0%
284492-02-0 / 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid
Basic Information
CAS
284492-02-0
Multi CAS
Yes
Molecular Formula
C25H23NO5
Molecular Weight
417.500000
Exact Mass
417.157623
InChI
InChI=1S/C25H23NO5/c1-30-17-12-10-16(11-13-17)23(14-24(27)28)26-25(29)31-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)
InChIKey
GXOCWIPOYXOZAF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
116.19
TPSA
84.86
LogP / Solubility
WLOGP
4.75
MLOGP
4.21
XLogP3
4.1
Consensus LogP
4.35
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
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
3.5
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