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CAS 1025023-04-4 Periglaucine A molecular structure lightbox
CAS RN: 1025023-04-4

Periglaucine A

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  • Product code: starshine_CAS1025023-04-4
  • Purity/Analytical Methods: >99.0%
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1025023-04-4 / (1S,11R,13S,14S,15R)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-one

(1S,11S,13S,14R,15R)-14,15-Dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-one | orb1681928 | CHEBI:66731

Standard CAS: 1025023-04-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1025023-04-4
Multi CAS
Yes
Molecular Formula
C20H23NO6
Molecular Weight
373.400000
Exact Mass
373.152537
SMILES
CN1CC[C@@]23[C@]14C[C@H](C5=CC6=C(C=C52)OCO6)O[C@@]4([C@@H](C(=O)C3)OC)OC
InChI
InChI=1S/C20H23NO6/c1-21-5-4-18-8-13(22)17(23-2)20(24-3)19(18,21)9-16(27-20)11-6-14-15(7-12(11)18)26-10-25-14/h6-7,16-17H,4-5,8-10H2,1-3H3/t16-,17-,18+,19+,20-/m1/s1
InChIKey
QJDYNQYLCIPODD-SWBPCFCJSA-N
Synonyms
(1S,11S,13S,14R,15R)-14,15-Dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-one orb1681928 CHEBI:66731 HY-N3094 AKOS032961999

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
92.83
TPSA
66.46

LogP / Solubility

WLOGP
1.53
MLOGP
1.37
XLogP3
0.7
Consensus LogP
1.2
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9.5

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