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CAS 1422506-52-2 Rauvotetraphylline D molecular structure lightbox
CAS RN: 1422506-52-2

Rauvotetraphylline D

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250719 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1422506-52-2
  • Purity/Analytical Methods: >99.0%
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1422506-52-2 / [14-methyl-13-(3-oxobut-1-enyl)-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate

Standard CAS: 1422506-52-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1422506-52-2
Multi CAS
No
Molecular Formula
C24H26N2O3
Molecular Weight
390.500000
Exact Mass
390.194343
SMILES
CC1C(C2CC3N1C4C2C(C5(C4)C3=NC6=CC=CC=C56)OC(=O)C)C=CC(=O)C
InChI
InChI=1S/C24H26N2O3/c1-12(27)8-9-15-13(2)26-19-10-16(15)21-20(26)11-24(23(21)29-14(3)28)17-6-4-5-7-18(17)25-22(19)24/h4-9,13,15-16,19-21,23H,10-11H2,1-3H3
InChIKey
CTZIRFIBRQILGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
109.17
TPSA
58.97

LogP / Solubility

WLOGP
3.2
MLOGP
2.84
XLogP3
2.3
Consensus LogP
2.78
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.83

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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