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CAS 1063-77-0 Nomilin molecular structure lightbox
CAS RN: 1063-77-0

Nomilin

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  • Product code: starshine_CAS1063-77-0
  • Purity/Analytical Methods: >99.0%
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1063-77-0 / [(1R,2R,4S,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate

Nomilin | DRM0753K4T | NSC-297134

Standard CAS: 1063-77-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1063-77-0
Multi CAS
Yes
Molecular Formula
C28H34O9
Molecular Weight
514.600000
Exact Mass
514.220283
SMILES
CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C
InChI
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1
InChIKey
KPDOJFFZKAUIOE-WNGDLQANSA-N
Synonyms
Nomilin DRM0753K4T NSC-297134 RefChem:927876 (7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo(9.9.0.02,4.02,8.012,18)icosan-13-yl) acetate

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
5
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
9
Molar refractivity
125.65
TPSA
121.64

LogP / Solubility

WLOGP
3.69
MLOGP
3.29
XLogP3
2.6
Consensus LogP
3.19
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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