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CAS 4030-51-7 Cassyfiline molecular structure lightbox
CAS RN: 4030-51-7

Cassyfiline

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260331 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS4030-51-7
  • Purity/Analytical Methods: >99.0%
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4030-51-7 / (12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-16-ol

Standard CAS: 4030-51-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4030-51-7
Multi CAS
Yes
Molecular Formula
C19H19NO5
Molecular Weight
341.400000
Exact Mass
341.126323
InChI
InChI=1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/t12-/m0/s1
InChIKey
FZXIOJQNDYKPCE-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
90.92
TPSA
69.18

LogP / Solubility

WLOGP
2.55
MLOGP
2.26
XLogP3
2.4
Consensus LogP
2.4
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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