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CAS 1370241-45-4 RO-7 molecular structure lightbox
CAS RN: 1370241-45-4

RO-7

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Batchno.20260428 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1370241-45-4
  • Purity/Analytical Methods: >99.0%
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1370241-45-4 / 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

Standard CAS: 1370241-45-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1370241-45-4
Multi CAS
No
Molecular Formula
C24H20F3N3O3S
Molecular Weight
487.500000
Exact Mass
487.117747
SMILES
C[C@H](C(F)(F)F)N1CN(N2C=CC(=O)C(=C2C1=O)O)[C@H]3C4=CC=CC=C4CSC5=CC=CC=C35
InChI
InChI=1S/C24H20F3N3O3S/c1-14(24(25,26)27)28-13-30(29-11-10-18(31)22(32)21(29)23(28)33)20-16-7-3-2-6-15(16)12-34-19-9-5-4-8-17(19)20/h2-11,14,20,32H,12-13H2,1H3/t14-,20+/m1/s1
InChIKey
XEOTUHPFOHTFEX-VLIAUNLRSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
121.43
TPSA
65.78

LogP / Solubility

WLOGP
4.25
MLOGP
3.78
XLogP3
5.3
Consensus LogP
4.44
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.6
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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