CAS RN: 1450595-86-4
DS-1971a
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS1450595-86-4
- Purity/Analytical Methods: >99.0%
1450595-86-4 / 5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
Basic Information
CAS
1450595-86-4
Multi CAS
No
Molecular Formula
C20H21ClFN5O3S
Molecular Weight
465.900000
Exact Mass
465.103767
SMILES
CN1C(=CC=N1)[C@H]2CCCC[C@@H]2OC3=CC(=C(C=C3Cl)S(=O)(=O)NC4=NC=NC=C4)F
InChI
InChI=1S/C20H21ClFN5O3S/c1-27-16(6-9-25-27)13-4-2-3-5-17(13)30-18-11-15(22)19(10-14(18)21)31(28,29)26-20-7-8-23-12-24-20/h6-13,17H,2-5H2,1H3,(H,23,24,26)/t13-,17+/m1/s1
InChIKey
OJKONCJPCULNOW-DYVFJYSZSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
113.08
TPSA
99
LogP / Solubility
WLOGP
3.91
MLOGP
3.47
XLogP3
3.3
Consensus LogP
3.56
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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