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CAS 18609-16-0 DESACETYLNIMBIN molecular structure lightbox
CAS RN: 18609-16-0

DESACETYLNIMBIN

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  • Product code: starshine_CAS18609-16-0
  • Purity/Analytical Methods: >99.0%
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18609-16-0 / methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate

Standard CAS: 18609-16-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18609-16-0
Multi CAS
No
Molecular Formula
C28H34O8
Molecular Weight
498.600000
Exact Mass
498.225368
SMILES
CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4O)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C
InChI
InChI=1S/C28H34O8/c1-14-16(15-8-10-35-13-15)11-17-21(14)28(4)18(12-20(30)33-5)27(3)19(29)7-9-26(2,25(32)34-6)23(27)22(31)24(28)36-17/h7-10,13,16-18,22-24,31H,11-12H2,1-6H3/t16-,17-,18-,22-,23+,24-,26-,27+,28-/m1/s1
InChIKey
CTBHKOAPXBDFPX-PQYHCQQJSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
5
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
1
Molar refractivity
127.53
TPSA
112.27

LogP / Solubility

WLOGP
3.35
MLOGP
2.99
XLogP3
1.7
Consensus LogP
2.68
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.16
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)
-3.38

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
9.5

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