CAS RN: 65164-83-2
Diphenyl 1-(Cbz-AMino)isobutylphosphonate
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS65164-83-2
- Purity/Analytical Methods: >99.0%
65164-83-2 / benzyl N-(1-diphenoxyphosphoryl-2-methylpropyl)carbamate
Basic Information
CAS
65164-83-2
Multi CAS
No
Molecular Formula
C24H26NO5P
Molecular Weight
439.400000
Exact Mass
439.154860
InChI
InChI=1S/C24H26NO5P/c1-19(2)23(25-24(26)28-18-20-12-6-3-7-13-20)31(27,29-21-14-8-4-9-15-21)30-22-16-10-5-11-17-22/h3-17,19,23H,18H2,1-2H3,(H,25,26)
InChIKey
IBIWSUMXYFEOAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
120.14
TPSA
73.86
LogP / Solubility
WLOGP
6.25
MLOGP
5.53
XLogP3
5.8
Consensus LogP
5.86
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.78
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.97
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
3
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