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CAS 796073-54-6 DM3 molecular structure lightbox
CAS RN: 796073-54-6

DM3

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  • Product code: starshine_CAS796073-54-6
  • Purity/Analytical Methods: >99.0%
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796073-54-6 / [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoate

Standard CAS: 796073-54-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
796073-54-6
Multi CAS
Yes
Molecular Formula
C37H52CLN3O10S
Molecular Weight
766.300000
Exact Mass
765.306194
InChI
InChI=1S/C37H52ClN3O10S/c1-20-11-10-12-28(48-9)37(46)19-27(49-35(45)39-37)22(3)33-36(5,51-33)29(50-34(44)23(4)40(6)30(42)14-13-21(2)52)18-31(43)41(7)25-16-24(15-20)17-26(47-8)32(25)38/h10-12,16-17,21-23,27-29,33,46,52H,13-15,18-19H2,1-9H3,(H,39,45)/b12-10+,20-11+/t21?,22-,23+,27+,28-,29+,33+,36+,37+/m1/s1
InChIKey
LJFFDOBFKICLHN-IXWHRVGISA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
3
Molar refractivity
198.64
TPSA
156.47

LogP / Solubility

WLOGP
4.61
MLOGP
4.13
XLogP3
3
Consensus LogP
3.91
Log S (ESOL)
-7.05
Class (ESOL)
Insoluble
Log S (Ali)
-9.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.12

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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