CAS RN: 1415390-47-4
(R)-BPO-27
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1415390-47-4
- Purity/Analytical Methods: >99.0%
1415390-47-4 / (9R)-9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylic acid
Basic Information
CAS
1415390-47-4
Multi CAS
No
Molecular Formula
C26H18BrN3O6
Molecular Weight
548.300000
Exact Mass
547.037900
SMILES
CN1C2=C3[C@@H](OC4=C(N3C(=C2C(=O)N(C1=O)C)C5=CC=CC=C5)C=C(C=C4)C(=O)O)C6=CC=C(O6)Br
InChI
InChI=1S/C26H18BrN3O6/c1-28-21-19(24(31)29(2)26(28)34)20(13-6-4-3-5-7-13)30-15-12-14(25(32)33)8-9-16(15)36-23(22(21)30)17-10-11-18(27)35-17/h3-12,23H,1-2H3,(H,32,33)/t23-/m0/s1
InChIKey
GNHIGSRGYXEQEP-QHCPKHFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
26
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
1
Molar refractivity
135.03
TPSA
108.6
LogP / Solubility
WLOGP
4.23
MLOGP
3.76
XLogP3
3.8
Consensus LogP
3.93
Log S (ESOL)
-6.24
Class (ESOL)
Insoluble
Log S (Ali)
-7.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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