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CAS 102396-24-7 JASPLAKINOLIDE molecular structure lightbox
CAS RN: 102396-24-7

JASPLAKINOLIDE

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  • Product code: starshine_CAS102396-24-7
  • Purity/Analytical Methods: >99.0%
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102396-24-7 / (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone | MLS002702908 | Neuro_000238

Standard CAS: 102396-24-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102396-24-7
Multi CAS
Yes
Molecular Formula
C36H45BrN4O6
Molecular Weight
709.700000
Exact Mass
708.252250
SMILES
C[C@@H]\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
InChI
InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1
InChIKey
GQWYWHOHRVVHAP-DHKPLNAMSA-N
Synonyms
7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone MLS002702908 Neuro_000238 CBiol_001928 CHEMBL1720380

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
15
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
184.35
TPSA
140.83

LogP / Solubility

WLOGP
5.7
MLOGP
5.08
XLogP3
5.6
Consensus LogP
5.46
Log S (ESOL)
-7.87
Class (ESOL)
Insoluble
Log S (Ali)
-9.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3

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
9

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