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CAS 113158-34-2 Norbinaltorphimine Dihydrochloride molecular structure lightbox
CAS RN: 113158-34-2

Norbinaltorphimine Dihydrochloride

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Batchno.20250129 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS113158-34-2
  • Purity/Analytical Methods: >99.0%
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113158-34-2 / (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;dihydrochloride

nor-Binaltorphimine dihydrochloride | Norbinaltorphimine dihydrochloride | nor-BNI dihydrochloride

Standard CAS: 113158-34-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113158-34-2
Multi CAS
Yes
Molecular Formula
C40H45Cl2N3O6
Molecular Weight
734.700000
Exact Mass
733.268542
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.Cl.Cl
InChI
InChI=1S/C40H43N3O6.2ClH/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;2*1H/t27-,28-,35+,36+,37+,38+,39-,40-;;/m1../s1
InChIKey
JOJPJLHRMGPDPV-LZQROVCBSA-N
Synonyms
nor-Binaltorphimine dihydrochloride Norbinaltorphimine dihydrochloride nor-BNI dihydrochloride Y8WNP37PIV NorbinaltorphimineDihydrochlorideSalt

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
17
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
5
Molar refractivity
191.72
TPSA
121.65

LogP / Solubility

WLOGP
4.67
MLOGP
4.17
XLogP3
4.67
Consensus LogP
4.5
Log S (ESOL)
-7.32
Class (ESOL)
Insoluble
Log S (Ali)
-8.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.79
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)
-3.89

Drug-likeness / Medicinal Chemistry

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

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