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CAS 143120-46-1 Neotuberostemonine molecular structure lightbox
CAS RN: 143120-46-1

Neotuberostemonine

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  • Product code: starshine_CAS143120-46-1
  • Purity/Analytical Methods: >99.0%
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143120-46-1 / (1S,3S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one

Standard CAS: 143120-46-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143120-46-1
Multi CAS
No
Molecular Formula
C22H33NO4
Molecular Weight
375.500000
Exact Mass
375.240959
SMILES
CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@H]5[C@@H]1OC(=O)[C@H]5C
InChI
InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+/m0/s1
InChIKey
GYOGHROCTSEKDY-UEIGSNQUSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
99.71
TPSA
55.84

LogP / Solubility

WLOGP
3.01
MLOGP
2.67
XLogP3
3.9
Consensus LogP
3.19
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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