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CAS 133868-46-9 Valnemulin Hydrochloride molecular structure lightbox
CAS RN: 133868-46-9

Valnemulin Hydrochloride

  • Product code: SSC-040901
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 133868-46-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Beijing Inquiry

133868-46-9 / [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate;hydrochloride

Standard CAS: 133868-46-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
133868-46-9
Multi CAS
No
Molecular Formula
C31H53ClN2O5S
Molecular Weight
601.300000
Exact Mass
600.336372
SMILES
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)[C@@H](C(C)C)N)C.Cl
InChI
InChI=1S/C31H52N2O5S.ClH/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31;/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37);1H/t19-,20+,22-,24-,25+,26+,29-,30+,31+;/m1./s1
InChIKey
MFBPRQKHDIVLOJ-AFFLPQGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.84
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
3
Molar refractivity
164.25
TPSA
118.72

LogP / Solubility

WLOGP
4.93
MLOGP
4.38
XLogP3
4.93
Consensus LogP
4.75
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-8.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H373 (16.7%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400 (66.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P391, P403+P233, P405, and P501

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