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CAS 19396-06-6 Polyoxin B molecular structure lightbox
CAS RN: 19396-06-6

Polyoxin B

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250517 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong, Chongqing, Guangdong Inquiry
  • Product code: LINP899409
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19396-06-6 / (2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid

Standard CAS: 19396-06-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19396-06-6
Multi CAS
No
Molecular Formula
C17H25N5O13
Molecular Weight
507.400000
Exact Mass
507.144886
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H]([C@H](COC(=O)N)O)O)N)O)O)CO
InChI
InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5-,6-,7-,8+,9-,10+,11+,14+/m0/s1
InChIKey
YFZNSPMAOIVQRP-YVKGXWRCSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
10
Molar refractivity
108.26
TPSA
309.98

LogP / Solubility

WLOGP
-6.64
MLOGP
-5.8
XLogP3
-8.1
Consensus LogP
-6.85
Log S (ESOL)
1.73
Class (ESOL)
Highly soluble
Log S (Ali)
1.07
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.35
Class (SILICOS-IT)
Highly 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)
-10.53

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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