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CAS 17803-12-2 Neojusticin B molecular structure lightbox
CAS RN: 17803-12-2

Neojusticin B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251016 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS17803-12-2
  • Purity/Analytical Methods: >99.0%
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17803-12-2 / 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one

Standard CAS: 17803-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17803-12-2
Multi CAS
No
Molecular Formula
C22H18O7
Molecular Weight
394.400000
Exact Mass
394.105253
SMILES
COC1=C(C=C2C(=C1)C(=C3COC(=O)C3=C2OC)C4=CC5=C(C=C4)OCO5)OC
InChI
InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)20-14(9-27-22(20)23)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3
InChIKey
RHTTTZYNBXNPSZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
104.28
TPSA
72.45

LogP / Solubility

WLOGP
3.93
MLOGP
3.48
XLogP3
4
Consensus LogP
3.8
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

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

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