CAS RN: 2738-64-9

PIERICIDIN A

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  • Product code: starshine_CAS2738-64-9
  • Purity/Analytical Methods: >99.0%
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2738-64-9 / 2-[(9R,10R)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one

Standard CAS: 2738-64-9 Multi CAS: Yes

Basic Information

CAS
2738-64-9
Multi CAS
Yes
Molecular Formula
C25H37NO4
Molecular Weight
415.600000
Exact Mass
415.272259
InChI
InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1
InChIKey
BBLGCDSLCDDALX-LKGBESRRSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
124.48
TPSA
71.55

LogP / Solubility

WLOGP
5.05
MLOGP
4.47
XLogP3
6.1
Consensus LogP
5.21
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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