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CAS 194608-29-2 Petromurin C molecular structure lightbox
CAS RN: 194608-29-2

Petromurin C

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250525 50μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS194608-29-2
  • Purity/Analytical Methods: >99.0%
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194608-29-2 / 3-[4-(1H-indol-3-yl)-2,3,5,6-tetramethoxyphenyl]-1H-indol-5-ol

Standard CAS: 194608-29-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194608-29-2
Multi CAS
No
Molecular Formula
C26H24N2O5
Molecular Weight
444.500000
Exact Mass
444.168522
SMILES
COC1=C(C(=C(C(=C1OC)C2=CNC3=CC=CC=C32)OC)OC)C4=CNC5=C4C=C(C=C5)O
InChI
InChI=1S/C26H24N2O5/c1-30-23-21(17-12-27-19-8-6-5-7-15(17)19)24(31-2)26(33-4)22(25(23)32-3)18-13-28-20-10-9-14(29)11-16(18)20/h5-13,27-29H,1-4H3
InChIKey
QJQIGLORIRGXRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
24
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
128.9
TPSA
88.73

LogP / Solubility

WLOGP
5.72
MLOGP
5.07
XLogP3
5
Consensus LogP
5.26
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.37

Drug-likeness / Medicinal Chemistry

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

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