CAS RN: 1422506-49-7
Rauvotetraphylline A
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260627 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1422506-49-7
- Purity/Analytical Methods: >99.0%
1422506-49-7 / (1S,12S,13S,14R)-14-[(E)-1-hydroxybut-2-en-2-yl]-13-(hydroxymethyl)-16-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-7-ol
Basic Information
CAS
1422506-49-7
Multi CAS
No
Molecular Formula
C20H26N2O3
Molecular Weight
342.400000
Exact Mass
342.194343
SMILES
C/C=C(/CO)\[C@@H]1C[C@H]2C3=C(C[C@@H]([C@H]1CO)N2C)C4=C(N3)C=CC(=C4)O
InChI
InChI=1S/C20H26N2O3/c1-3-11(9-23)13-7-19-20-15(8-18(22(19)2)16(13)10-24)14-6-12(25)4-5-17(14)21-20/h3-6,13,16,18-19,21,23-25H,7-10H2,1-2H3/b11-3-/t13-,16-,18-,19-/m0/s1
InChIKey
MVGDPTFDPKCFEM-BKRWUIHZSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
4
Molar refractivity
97.49
TPSA
79.72
LogP / Solubility
WLOGP
2.34
MLOGP
2.07
XLogP3
1.9
Consensus LogP
2.1
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
7
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