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CAS 14050-92-1 Methyl chafruticosinate molecular structure lightbox
CAS RN: 14050-92-1

Methyl chafruticosinate

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  • Product code: starshine_CAS14050-92-1
  • Purity/Analytical Methods: >99.0%
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14050-92-1 / dimethyl (1R,4S,12R,13S,16R)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,5-dicarboxylate

Standard CAS: 14050-92-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14050-92-1
Multi CAS
No
Molecular Formula
C23H26N2O5
Molecular Weight
410.500000
Exact Mass
410.184172
SMILES
COC(=O)[C@]12CC[C@@]34CCCN5[C@@H]3[C@@]1([C@H](C5)C(=O)C4)C6=CC=CC=C6N2C(=O)OC
InChI
InChI=1S/C23H26N2O5/c1-29-19(27)22-10-9-21-8-5-11-24-13-15(17(26)12-21)23(22,18(21)24)14-6-3-4-7-16(14)25(22)20(28)30-2/h3-4,6-7,15,18H,5,8-13H2,1-2H3/t15-,18+,21-,22-,23+/m1/s1
InChIKey
WLIDZKOEMWHMRI-UYUNAAPYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
107.13
TPSA
76.15

LogP / Solubility

WLOGP
2.27
MLOGP
2.02
XLogP3
1.8
Consensus LogP
2.03
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
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
No
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

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

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