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CAS 6836-11-9 DELTALINE molecular structure lightbox
CAS RN: 6836-11-9

DELTALINE

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  • Product code: starshine_CAS6836-11-9
  • Purity/Analytical Methods: >99.0%
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6836-11-9 / (14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl) acetate

Standard CAS: 6836-11-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6836-11-9
Multi CAS
Yes
Molecular Formula
C27H41NO8
Molecular Weight
507.600000
Exact Mass
507.283217
InChI
InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22?,23+,24+,25-,26-,27-/m1/s1
InChIKey
DTTPWCNKTMQMTE-DZZCPBQSSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.96
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
1
Molar refractivity
125.91
TPSA
95.92

LogP / Solubility

WLOGP
1.35
MLOGP
1.22
XLogP3
0.6
Consensus LogP
1.06
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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