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CAS 406938-39-4 Tadalafil Impurity 20 molecular structure lightbox
CAS RN: 406938-39-4

Tadalafil Impurity 20

  • Product code: SSC-149020
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 406938-39-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

406938-39-4 / (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

Standard CAS: 406938-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
406938-39-4
Multi CAS
No
Molecular Formula
C19H16N2O4
Molecular Weight
336.300000
Exact Mass
336.111007
InChI
InChI=1S/C19H16N2O4/c22-19(23)14-8-12-11-3-1-2-4-13(11)20-18(12)17(21-14)10-5-6-15-16(7-10)25-9-24-15/h1-7,14,17,20-21H,8-9H2,(H,22,23)/t14-,17-/m1/s1
InChIKey
MDXJJOKTGDJRNN-RHSMWYFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
90.97
TPSA
83.58

LogP / Solubility

WLOGP
2.58
MLOGP
2.29
XLogP3
0.3
Consensus LogP
1.72
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5

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