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CAS 2072057-17-9 RG7834 (Synonyms: RO 7020322) molecular structure lightbox
CAS RN: 2072057-17-9

RG7834 (Synonyms: RO 7020322)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260509 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2072057-17-9
  • Purity/Analytical Methods: >99.0%
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2072057-17-9 / (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

Standard CAS: 2072057-17-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2072057-17-9
Multi CAS
No
Molecular Formula
C22H27NO6
Molecular Weight
401.500000
Exact Mass
401.183838
SMILES
CC(C)[C@@H]1CC2=CC(=C(C=C2C3=CC(=O)C(=CN13)C(=O)O)OC)OCCCOC
InChI
InChI=1S/C22H27NO6/c1-13(2)17-8-14-9-21(29-7-5-6-27-3)20(28-4)10-15(14)18-11-19(24)16(22(25)26)12-23(17)18/h9-13,17H,5-8H2,1-4H3,(H,25,26)/t17-/m0/s1
InChIKey
KBXLMOYQNDMHQT-KRWDZBQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
109.22
TPSA
86.99

LogP / Solubility

WLOGP
3.39
MLOGP
3.01
XLogP3
3.8
Consensus LogP
3.4
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.76

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
3

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