CAS RN: 1798871-30-3
Centrinone
Product Availability
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8 package records6 with current stock3 grade groups
- Product code: starshine_CAS1798871-30-3
- Purity/Analytical Methods: >99.0%
1798871-30-3 / 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
Basic Information
CAS
1798871-30-3
Multi CAS
No
Molecular Formula
C26H25F2N7O6S2
Molecular Weight
633.700000
Exact Mass
633.127580
SMILES
CC1=CC(=NN1)NC2=C(C(=NC(=N2)SC3=C(C=C(C=C3)S(=O)(=O)CC4=C(C(=CC=C4)[N+](=O)[O-])F)F)N5CCOCC5)OC
InChI
InChI=1S/C26H25F2N7O6S2/c1-15-12-21(33-32-15)29-24-23(40-2)25(34-8-10-41-11-9-34)31-26(30-24)42-20-7-6-17(13-18(20)27)43(38,39)14-16-4-3-5-19(22(16)28)35(36)37/h3-7,12-13H,8-11,14H2,1-2H3,(H2,29,30,31,32,33)
InChIKey
HHJSKDRCUMVWKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
23
Fraction Csp3
0.27
Rotatable bonds
10
H-bond acceptors
12
H-bond donors
2
Molar refractivity
152.69
TPSA
165.47
LogP / Solubility
WLOGP
4.41
MLOGP
3.93
XLogP3
4.3
Consensus LogP
4.21
Log S (ESOL)
-6.28
Class (ESOL)
Insoluble
Log S (Ali)
-7.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.64
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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