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CAS 5945-86-8 NIMBIN molecular structure lightbox
CAS RN: 5945-86-8

NIMBIN

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  • Product code: starshine_CAS5945-86-8
  • Purity/Analytical Methods: >99.0%
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5945-86-8 / methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-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: 5945-86-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5945-86-8
Multi CAS
Yes
Molecular Formula
C30H36O9
Molecular Weight
540.600000
Exact Mass
540.235933
InChI
InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1
InChIKey
NHOIBRJOQAYBJT-IMGVWCFESA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
9
Molar refractivity
137.08
TPSA
118.34

LogP / Solubility

WLOGP
3.92
MLOGP
3.49
XLogP3
2.3
Consensus LogP
3.24
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
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)
-3.23

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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