CAS RN: 82-89-3
PRODIGIOSIN
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS82-89-3
- Purity/Analytical Methods: >99.0%
82-89-3 / (2E)-3-methoxy-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole
Basic Information
CAS
82-89-3
Multi CAS
Yes
Molecular Formula
C20H25N3O
Molecular Weight
323.400000
Exact Mass
323.199762
InChI
InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21-22H,4-6,8H2,1-3H3/b19-12+
InChIKey
SHUNBVWMKSXXOM-XDHOZWIPSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
99.16
TPSA
53.17
LogP / Solubility
WLOGP
4.76
MLOGP
4.2
XLogP3
4.5
Consensus LogP
4.49
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.55
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.31
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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