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CAS 59456-70-1 NIKKOMYCIN Z molecular structure lightbox
CAS RN: 59456-70-1

NIKKOMYCIN Z

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260523 1mg In stock Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS59456-70-1
  • Purity/Analytical Methods: >99.0%
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59456-70-1 / (2S)-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

Standard CAS: 59456-70-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59456-70-1
Multi CAS
Yes
Molecular Formula
C20H25N5O10
Molecular Weight
495.400000
Exact Mass
495.160142
InChI
InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1
InChIKey
WWJFFVUVFNBJTN-VHDFTHOZSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
8
Molar refractivity
114.81
TPSA
250.32

LogP / Solubility

WLOGP
-3.48
MLOGP
-3.02
XLogP3
-5.6
Consensus LogP
-4.03
Log S (ESOL)
-0.45
Class (ESOL)
Very soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.21

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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