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CAS 72855-79-9 Echitoveniline molecular structure lightbox
CAS RN: 72855-79-9

Echitoveniline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250213 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS72855-79-9
  • Purity/Analytical Methods: >99.0%
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72855-79-9 / methyl (1R,12R,19R)-12-[(1R)-1-(3,4,5-trimethoxybenzoyl)oxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

Standard CAS: 72855-79-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72855-79-9
Multi CAS
Yes
Molecular Formula
C31H36N2O7
Molecular Weight
548.600000
Exact Mass
548.252251
InChI
InChI=1S/C31H36N2O7/c1-18(40-27(34)19-15-23(36-2)25(38-4)24(16-19)37-3)30-11-8-13-33-14-12-31(29(30)33)21-9-6-7-10-22(21)32-26(31)20(17-30)28(35)39-5/h6-7,9-10,15-16,18,29,32H,8,11-14,17H2,1-5H3/t18-,29+,30+,31+/m1/s1
InChIKey
YEMKFBSUDUKXBV-JZGDGXNWSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
1
Molar refractivity
148.02
TPSA
95.56

LogP / Solubility

WLOGP
4.31
MLOGP
3.83
XLogP3
4.5
Consensus LogP
4.21
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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