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CAS 436-77-1 Fangchinoline molecular structure lightbox
CAS RN: 436-77-1

Fangchinoline

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11 package records11 with current stock2 grade groups
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Batchno.20251124 1ml In stock Inquiry
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  • Product code: ICTF1173
  • Purity/Analytical Methods: >97.0%(HPLC)
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436-77-1 / (1S,14S)-9,20,25-trimethoxy-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-dodecaen-21-ol

Standard CAS: 436-77-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
436-77-1
Multi CAS
Yes
Molecular Formula
C37H40N2O6
Molecular Weight
608.700000
Exact Mass
608.288637
InChI
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1
InChIKey
IIQSJHUEZBTSAT-VMPREFPWSA-N

Physical Properties

Physical Description
Dark-brown to black solid dispersed in air.
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
24
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
1
Molar refractivity
172.79
TPSA
72.86

LogP / Solubility

WLOGP
6.86
MLOGP
6.09
XLogP3
6.1
Consensus LogP
6.35
Log S (ESOL)
-8.13
Class (ESOL)
Insoluble
Log S (Ali)
-9.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.67
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)
-1.56

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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