CAS RN: 2565792-52-9
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- Product code: starshine_CAS2565792-52-9
- Purity/Analytical Methods: >99.0%
2565792-52-9 / 2-[(2S,3S)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]pyridine
Basic Information
CAS
2565792-52-9
Multi CAS
No
Molecular Formula
C17H20NO2P
Molecular Weight
301.320000
Exact Mass
301.123166
SMILES
CC(C)(C)[P@@]1[C@H](OC2=C1C(=CC=C2)OC)C3=CC=CC=N3
InChI
InChI=1S/C17H20NO2P/c1-17(2,3)21-15-13(19-4)9-7-10-14(15)20-16(21)12-8-5-6-11-18-12/h5-11,16H,1-4H3/t16-,21-/m0/s1
InChIKey
NFXZRUNTUSEVGQ-KKSFZXQISA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
86.91
TPSA
31.35
LogP / Solubility
WLOGP
4.09
MLOGP
3.61
XLogP3
2.8
Consensus LogP
3.5
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
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)
-1.66
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
3.5
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