CAS RN: 2415751-83-4
INDEX NAME NOT YET ASSIGNED
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS2415751-83-4
- Purity/Analytical Methods: >99.0%
2415751-83-4 / (2S,3S)-3-tert-butyl-4-[(2S,3S)-3-tert-butyl-2-ethyl-2H-1,3-benzoxaphosphol-4-yl]-2-ethyl-2H-1,3-benzoxaphosphole
Basic Information
CAS
2415751-83-4
Multi CAS
No
Molecular Formula
C26H36O2P2
Molecular Weight
442.500000
Exact Mass
442.219054
SMILES
CC[C@H]1OC2=CC=CC(=C2[P@@]1C(C)(C)C)C3=C4C(=CC=C3)O[C@@H]([P@]4C(C)(C)C)CC
InChI
InChI=1S/C26H36O2P2/c1-9-21-27-19-15-11-13-17(23(19)29(21)25(3,4)5)18-14-12-16-20-24(18)30(26(6,7)8)22(10-2)28-20/h11-16,21-22H,9-10H2,1-8H3/t21-,22-,29+,30+/m0/s1
InChIKey
NJRKBHDYCXLDKH-PDNQGOMLSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
133.91
TPSA
18.46
LogP / Solubility
WLOGP
7.42
MLOGP
6.56
XLogP3
6.3
Consensus LogP
6.76
Log S (ESOL)
-7.36
Class (ESOL)
Insoluble
Log S (Ali)
-8.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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