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CAS 1639208-54-0 Valbenazine tosylate molecular structure lightbox
CAS RN: 1639208-54-0

Valbenazine tosylate

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6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251112 100mg In stock Shanghai Inquiry
Batchno.20260520 1g In stock Shanghai Inquiry
Batchno.20251122 250mg In stock Shanghai Inquiry
Batchno.20250704 50mg In stock Shanghai Inquiry
Batchno.20251117 5g In stock Shanghai Inquiry
Batchno.20260502 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1639208-54-0
  • Purity/Analytical Methods: >99.0%
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1639208-54-0 / [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;bis(4-methylbenzenesulfonic acid)

Standard CAS: 1639208-54-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1639208-54-0
Multi CAS
No
Molecular Formula
C38H54N2O10S2
Molecular Weight
763.000000
Exact Mass
762.321988
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)N)OC)OC
InChI
InChI=1S/C24H38N2O4.2C7H8O3S/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4;2*1-6-2-4-7(5-3-6)11(8,9)10/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/t17-,19-,20-,23+;;/m1../s1
InChIKey
BXGKAGLZHGYAMW-TZYFFPFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
18
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
3
Molar refractivity
199.81
TPSA
182.76

LogP / Solubility

WLOGP
6.05
MLOGP
5.39
XLogP3
6.05
Consensus LogP
5.83
Log S (ESOL)
-8.04
Class (ESOL)
Insoluble
Log S (Ali)
-10.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H336 (100%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264, P270, P271, P280, P301+P316, P304+P340, P318, P319, P321, P330, P403+P233, P405, and P501

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