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CAS 477-57-6 ISOTETRANDRINE molecular structure lightbox
CAS RN: 477-57-6

ISOTETRANDRINE

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  • Product code: starshine_CAS477-57-6
  • Purity/Analytical Methods: >99.0%
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477-57-6 / 9,20,21,25-tetramethoxy-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),18,20,22(33),24,26,31-dodecaene

Standard CAS: 477-57-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
477-57-6
Multi CAS
Yes
Molecular Formula
C38H42N2O6
Molecular Weight
622.700000
Exact Mass
622.304287
InChI
InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3
InChIKey
WVTKBKWTSCPRNU-UHFFFAOYSA-N

Physical Properties

Melting Point
182 - 183 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
24
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
177.68
TPSA
61.86

LogP / Solubility

WLOGP
7.16
MLOGP
6.35
XLogP3
6.4
Consensus LogP
6.64
Log S (ESOL)
-8.34
Class (ESOL)
Insoluble
Log S (Ali)
-9.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.13
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)
-1.43

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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