CAS RN: 97399-93-4
Paniculidine A
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS97399-93-4
- Purity/Analytical Methods: >99.0%
97399-93-4 / methyl 4-(1H-indol-3-yl)-2-methylbutanoate
Basic Information
CAS
97399-93-4
Multi CAS
Yes
Molecular Formula
C14H17NO2
Molecular Weight
231.290000
Exact Mass
231.125929
InChI
InChI=1S/C14H17NO2/c1-10(14(16)17-2)7-8-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10,15H,7-8H2,1-2H3
InChIKey
OSINFMIOMWBGDS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.8
TPSA
42.09
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
3.2
Consensus LogP
2.89
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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