CAS RN: 114027-38-2
16-Epi-voacarpine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250529 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS114027-38-2
- Purity/Analytical Methods: >99.0%
114027-38-2 / methyl (1R,12S,13R,14S,15E)-15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
16-Epi-voacarpine | methyl 15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate | PEA02738
Basic Information
CAS
114027-38-2
Multi CAS
Yes
Molecular Formula
C21H24N2O4
Molecular Weight
368.400000
Exact Mass
368.173607
SMILES
C/C=C\1/CN2[C@H]3CC4=C([C@@]2(C[C@@H]1[C@@]3(CO)C(=O)OC)O)NC5=CC=CC=C45
InChI
InChI=1S/C21H24N2O4/c1-3-12-10-23-17-8-14-13-6-4-5-7-16(13)22-18(14)21(23,26)9-15(12)20(17,11-24)19(25)27-2/h3-7,15,17,22,24,26H,8-11H2,1-2H3/b12-3-/t15-,17-,20+,21+/m0/s1
InChIKey
ZROBSNVANUBAJZ-LWKNIGJSSA-N
Synonyms
16-Epi-voacarpine
methyl 15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
PEA02738
PD166514
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.48
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
99.79
TPSA
85.79
LogP / Solubility
WLOGP
1.67
MLOGP
1.49
XLogP3
0.7
Consensus LogP
1.29
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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