CAS RN: 51551-29-2
Neochinulin A
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS51551-29-2
- Purity/Analytical Methods: >99.0%
51551-29-2 / (3S,6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
Basic Information
CAS
51551-29-2
Multi CAS
Yes
Molecular Formula
C19H21N3O2
Molecular Weight
323.400000
Exact Mass
323.163377
InChI
InChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/b15-10-/t11-/m0/s1
InChIKey
MYRPIYZIAHOECW-SAIXKJTDSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.26
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
3
Molar refractivity
95.25
TPSA
73.99
LogP / Solubility
WLOGP
2.61
MLOGP
2.31
XLogP3
3.3
Consensus LogP
2.74
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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- Product Code: starshine_CAS51559-36-5
- Purity/Analytical method: >99.0%
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