CAS RN: 114027-39-3
HuMantenidine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260315 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS114027-39-3
- Purity/Analytical Methods: >99.0%
114027-39-3 / (1S,2S,4S,7R,8S,11R)-6-ethyl-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
14-hydroxygelsenicine | RefChem:78649 | (1S,2S,4S,7R,8S,11R)-6-ethyl-11-hydroxy-1'-methoxyspiro(10-oxa-5-azatricyclo(5.3.1.04,8)undec-5-ene-2,3'-indole)-2'-one
Basic Information
CAS
114027-39-3
Multi CAS
Yes
Molecular Formula
C19H22N2O4
Molecular Weight
342.400000
Exact Mass
342.157957
SMILES
CCC1=N[C@H]2C[C@@]3([C@H]4[C@@H]([C@@H]1[C@@H]2CO4)O)C5=CC=CC=C5N(C3=O)OC
InChI
InChI=1S/C19H22N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,13,15-17,22H,3,8-9H2,1-2H3/t10-,13+,15-,16-,17-,19+/m1/s1
InChIKey
FLDAHLDTMBMPJD-HCWKNHCHSA-N
Synonyms
14-hydroxygelsenicine
RefChem:78649
(1S,2S,4S,7R,8S,11R)-6-ethyl-11-hydroxy-1'-methoxyspiro(10-oxa-5-azatricyclo(5.3.1.04,8)undec-5-ene-2,3'-indole)-2'-one
(1S,2S,4S,7R,8S,11R)-6-ethyl-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
Humantenidine
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
91.47
TPSA
71.36
LogP / Solubility
WLOGP
1.46
MLOGP
1.3
XLogP3
0.3
Consensus LogP
1.02
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-3.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
10
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