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CAS 796073-68-2 DM4-Sme molecular structure lightbox
CAS RN: 796073-68-2

DM4-Sme

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5 package records4 with current stock2 grade groups
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Batchno.20250330 5mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS796073-68-2
  • Purity/Analytical Methods: >99.0%
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796073-68-2 / [(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-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate

Standard CAS: 796073-68-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
796073-68-2
Multi CAS
Yes
Molecular Formula
C39H56CLN3O10S2
Molecular Weight
826.500000
Exact Mass
825.309565
InChI
InChI=1S/C39H56ClN3O10S2/c1-22-13-12-14-29(50-10)39(48)21-28(51-36(47)41-39)23(2)34-38(6,53-34)30(20-32(45)43(8)26-18-25(17-22)19-27(49-9)33(26)40)52-35(46)24(3)42(7)31(44)15-16-37(4,5)55-54-11/h12-14,18-19,23-24,28-30,34,48H,15-17,20-21H2,1-11H3,(H,41,47)/b14-12+,22-13+/t23-,24+,28+,29-,30+,34+,38+,39+/m1/s1
InChIKey
LTLNAIFGVAUBEJ-SIDGEOBYSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
10
H-bond acceptors
12
H-bond donors
2
Molar refractivity
215.37
TPSA
156.47

LogP / Solubility

WLOGP
6.08
MLOGP
5.43
XLogP3
3.6
Consensus LogP
5.04
Log S (ESOL)
-8.22
Class (ESOL)
Insoluble
Log S (Ali)
-10.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.44

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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