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CAS 105618-26-6 NOR-BINALTORPHIMINE DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 105618-26-6

NOR-BINALTORPHIMINE DIHYDROCHLORIDE

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Batchno.20251226 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS105618-26-6
  • Purity/Analytical Methods: >99.0%
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105618-26-6 / (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol

Norbinaltorphimine | nor-Binaltorphimine | Nor-bni

Standard CAS: 105618-26-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105618-26-6
Multi CAS
Yes
Molecular Formula
C40H43N3O6
Molecular Weight
661.800000
Exact Mass
661.315186
SMILES
C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)[C@H]9[C@@]12CCN([C@@H]([C@@]1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1
InChI
InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
InChIKey
APSUXPSYBJVPPS-YAUKWVCOSA-N
Synonyms
Norbinaltorphimine nor-Binaltorphimine Nor-bni 36OOQ86QM1 DTXSID90897163

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
17
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
5
Molar refractivity
177.22
TPSA
121.65

LogP / Solubility

WLOGP
3.82
MLOGP
3.42
XLogP3
3.2
Consensus LogP
3.48
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-7.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.62
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-4.04

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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