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CAS 6681-13-6 HERNANDEZINE molecular structure lightbox
CAS RN: 6681-13-6

HERNANDEZINE

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250206 10mg In stock Shanghai Inquiry
Batchno.20250523 25mg In stock Shanghai Inquiry
Batchno.20250830 50mg Out of stock Inquiry
Batchno.20250316 5mg Out of stock Inquiry
  • Product code: starshine_CAS6681-13-6
  • Purity/Analytical Methods: >99.0%
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6681-13-6 / (1S,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene

Standard CAS: 6681-13-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6681-13-6
Multi CAS
Yes
Molecular Formula
C39H44N2O7
Molecular Weight
652.800000
Exact Mass
652.314852
InChI
InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1
InChIKey
FUZMQNZACIFDBL-KYJUHHDHSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
24
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
9
Molar refractivity
184.23
TPSA
71.09

LogP / Solubility

WLOGP
7.17
MLOGP
6.36
XLogP3
6.4
Consensus LogP
6.64
Log S (ESOL)
-8.45
Class (ESOL)
Insoluble
Log S (Ali)
-10.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.61

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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