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CAS 18791-21-4 Pyridomycin molecular structure lightbox
CAS RN: 18791-21-4

Pyridomycin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251010 500μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS18791-21-4
  • Purity/Analytical Methods: >99.0%
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18791-21-4 / N-[(2Z,5R,6S,9S,10S,11R)-2-butan-2-ylidene-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide

Standard CAS: 18791-21-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18791-21-4
Multi CAS
No
Molecular Formula
C27H32N4O8
Molecular Weight
540.600000
Exact Mass
540.222014
SMILES
CC/C(=C\1/C(=O)O[C@@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)O1)C)O)CC2=CN=CC=C2)NC(=O)C3=C(C=CC=N3)O)C)/C
InChI
InChI=1S/C27H32N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13,15-16,18,20,22,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/b23-14-/t15-,16-,18+,20+,22+/m1/s1
InChIKey
WHIKSLGSXKIHCA-IGCCMALHSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
4
Molar refractivity
136.84
TPSA
177.04

LogP / Solubility

WLOGP
1.18
MLOGP
1.08
XLogP3
2.8
Consensus LogP
1.69
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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