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CAS 169534-85-4 ProtosteMotinine molecular structure lightbox
CAS RN: 169534-85-4

ProtosteMotinine

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  • Product code: starshine_CAS169534-85-4
  • Purity/Analytical Methods: >99.0%
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169534-85-4 / (1S,4S,13S)-4'-methoxy-3',11-dimethyl-4-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione

Standard CAS: 169534-85-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
169534-85-4
Multi CAS
No
Molecular Formula
C23H29NO6
Molecular Weight
415.500000
Exact Mass
415.199488
SMILES
C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@]34N2CCCCC3=C(C(=O)[C@@]45C(=C(C(=O)O5)C)OC)C
InChI
InChI=1S/C23H29NO6/c1-12-11-17(29-20(12)26)16-8-9-22-15(7-5-6-10-24(16)22)13(2)18(25)23(22)19(28-4)14(3)21(27)30-23/h12,16-17H,5-11H2,1-4H3/t12-,16-,17-,22-,23+/m0/s1
InChIKey
SKYPPFSYUDCEQR-NMXNWEJOSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.7
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
106.21
TPSA
82.14

LogP / Solubility

WLOGP
2.44
MLOGP
2.17
XLogP3
2
Consensus LogP
2.2
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

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