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CAS 1422506-53-3 Rauvotetraphylline E molecular structure lightbox
CAS RN: 1422506-53-3

Rauvotetraphylline E

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250129 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1422506-53-3
  • Purity/Analytical Methods: >99.0%
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1422506-53-3 / (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylic acid

Standard CAS: 1422506-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1422506-53-3
Multi CAS
No
Molecular Formula
C20H18N2O3
Molecular Weight
334.400000
Exact Mass
334.131742
SMILES
C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)O
InChI
InChI=1S/C20H18N2O3/c1-11-15-9-22-7-6-13-12-4-2-3-5-17(12)21-19(13)18(22)8-14(15)16(10-25-11)20(23)24/h2-7,10-11,14-15H,8-9H2,1H3,(H,23,24)/t11-,14-,15-/m0/s1
InChIKey
UFDPRYZHVYKRKM-CQDKDKBSSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
13
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
93.3
TPSA
64.35

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
2.3
Consensus LogP
2.85
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5

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