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CAS 21133-52-8 Dihydrogalanthamine molecular structure lightbox
CAS RN: 21133-52-8

Dihydrogalanthamine

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2 package records0 with current stock1 grade group
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Batchno.20251222 1mg Out of stock Inquiry
Batchno.20251115 5mg Out of stock Inquiry
  • Product code: starshine_CAS21133-52-8
  • Purity/Analytical Methods: >99.0%
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21133-52-8 / (1R,12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-ol

Standard CAS: 21133-52-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21133-52-8
Multi CAS
No
Molecular Formula
C17H23NO3
Molecular Weight
289.400000
Exact Mass
289.167794
SMILES
CN1CC[C@@]23CC[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O
InChI
InChI=1S/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/t12-,14-,17-/m0/s1
InChIKey
GJRMHIXYLGOZSE-JDFRZJQESA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.9
TPSA
41.93

LogP / Solubility

WLOGP
2.07
MLOGP
1.84
XLogP3
2
Consensus LogP
1.97
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5

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