CAS RN: 1672665-49-4
PT-2385
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- Product code: starshine_CAS1672665-49-4
- Purity/Analytical Methods: >99.0%
1672665-49-4 / 3-[[(1S)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
Basic Information
CAS
1672665-49-4
Multi CAS
No
Molecular Formula
C17H12F3NO4S
Molecular Weight
383.300000
Exact Mass
383.043914
SMILES
CS(=O)(=O)C1=C2[C@@H](C(CC2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)(F)F)O
InChI
InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1
InChIKey
ONBSHRSJOPSEGS-INIZCTEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
84.35
TPSA
87.39
LogP / Solubility
WLOGP
3.12
MLOGP
2.77
XLogP3
2.4
Consensus LogP
2.76
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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