CAS RN: 122341-56-4
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- Product code: starshine_CAS122341-56-4
- Purity/Analytical Methods: >99.0%
122341-56-4 / [3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] dihydrogen phosphate
Basic Information
CAS
122341-56-4
Multi CAS
No
Molecular Formula
C18H23O7P
Molecular Weight
382.300000
Exact Mass
382.118140
SMILES
COC1(C2(C3CC4CC(C3)CC2C4)OO1)C5=CC(=CC=C5)OP(=O)(O)O
InChI
InChI=1S/C18H23O7P/c1-22-18(13-3-2-4-16(10-13)23-26(19,20)21)17(24-25-18)14-6-11-5-12(8-14)9-15(17)7-11/h2-4,10-12,14-15H,5-9H2,1H3,(H2,19,20,21)
InChIKey
XYIPYISRNJUPBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
89.75
TPSA
94.45
LogP / Solubility
WLOGP
3.11
MLOGP
2.76
XLogP3
1.7
Consensus LogP
2.52
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.84
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
9.5
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