CAS RN: 1507095-58-0
TWS 119
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6 package records5 with current stock1 grade group
- Product code: starshine_CAS1507095-58-0
- Purity/Analytical Methods: >99.0%
1507095-58-0 / 3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenol;bis(2,2,2-trifluoroacetic acid)
Basic Information
CAS
1507095-58-0
Multi CAS
No
Molecular Formula
C22H16F6N4O6
Molecular Weight
546.400000
Exact Mass
546.097403
SMILES
C1=CC(=CC(=C1)N)C2=CC3=C(N2)N=CN=C3OC4=CC=CC(=C4)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C18H14N4O2.2C2HF3O2/c19-12-4-1-3-11(7-12)16-9-15-17(22-16)20-10-21-18(15)24-14-6-2-5-13(23)8-14;2*3-2(4,5)1(6)7/h1-10,23H,19H2,(H,20,21,22);2*(H,6,7)
InChIKey
XJEFPMFFWJTJSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
21
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
5
Molar refractivity
119.3
TPSA
171.65
LogP / Solubility
WLOGP
4.97
MLOGP
4.42
XLogP3
4.97
Consensus LogP
4.79
Log S (ESOL)
-6.57
Class (ESOL)
Insoluble
Log S (Ali)
-7.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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