CAS RN: 29269-17-8
Trimethyl 3,3′,3”-phosphinetriyltripropanoate
Product Availability
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2 package records1 with current stock1 grade group
- Product code: LINT892561
29269-17-8 / methyl 3-bis(3-methoxy-3-oxopropyl)phosphanylpropanoate
Basic Information
CAS
29269-17-8
Multi CAS
Yes
Molecular Formula
C12H21O6P
Molecular Weight
292.260000
Exact Mass
292.107575
InChI
InChI=1S/C12H21O6P/c1-16-10(13)4-7-19(8-5-11(14)17-2)9-6-12(15)18-3/h4-9H2,1-3H3
InChIKey
GCGYESORUFVNSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.75
Rotatable bonds
9
H-bond acceptors
6
Molar refractivity
71.42
TPSA
78.9
LogP / Solubility
WLOGP
1.16
MLOGP
1.03
XLogP3
-0.6
Consensus LogP
0.53
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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