[email protected]
CAS 1422506-50-0 Rauvotetraphylline B molecular structure lightbox
CAS RN: 1422506-50-0

Rauvotetraphylline B

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251021 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1422506-50-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1422506-50-0 / (2S,3R,4S,5S,6R)-2-[[(1S,12S,14S,15E,16R)-13-(4,6-dimethyl-2-pyridinyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 1422506-50-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1422506-50-0
Multi CAS
No
Molecular Formula
C31H37N3O6
Molecular Weight
547.600000
Exact Mass
547.268236
SMILES
C/C=C/1\[C@H]2C[C@H]3C4=C(C[C@@H](C2C5=CC(=CC(=N5)C)C)N3[C@@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C7=CC=CC=C7N4
InChI
InChI=1S/C31H37N3O6/c1-4-16-18-11-23-26-19(17-7-5-6-8-20(17)33-26)12-22(25(18)21-10-14(2)9-15(3)32-21)34(23)30(16)40-31-29(38)28(37)27(36)24(13-35)39-31/h4-10,18,22-25,27-31,33,35-38H,11-13H2,1-3H3/b16-4+/t18-,22+,23+,24-,25?,27-,28+,29-,30-,31+/m1/s1
InChIKey
UCCMUMCXKRGZPN-LEPJVDAWSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
15
Fraction Csp3
0.52
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
5
Molar refractivity
147.33
TPSA
131.3

LogP / Solubility

WLOGP
2.35
MLOGP
2.11
XLogP3
1.8
Consensus LogP
2.09
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-4.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Customers Also Viewed

Get In Touch

Contact Us