CAS RN: 2448646-14-6
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2448646-14-6
- Purity/Analytical Methods: >99.0%
2448646-14-6 / 3-tert-butyl-4-(2-methoxyphenyl)-2H-1,3-benzoxaphosphole
Basic Information
CAS
2448646-14-6
Multi CAS
No
Molecular Formula
C18H21O2P
Molecular Weight
300.300000
Exact Mass
300.127917
SMILES
CC(C)(C)P1COC2=CC=CC(=C21)C3=CC=CC=C3OC
InChI
InChI=1S/C18H21O2P/c1-18(2,3)21-12-20-16-11-7-9-14(17(16)21)13-8-5-6-10-15(13)19-4/h5-11H,12H2,1-4H3/t21-/m1/s1
InChIKey
DGMHHZSVDWJVQF-OAQYLSRUSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
90.23
TPSA
18.46
LogP / Solubility
WLOGP
4.62
MLOGP
4.08
XLogP3
3.9
Consensus LogP
4.2
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.27
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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