CAS RN: 872365-14-5
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4 package records0 with current stock1 grade group
- Product code: LINF899647
872365-14-5 / 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
Basic Information
CAS
872365-14-5
Multi CAS
Yes
Molecular Formula
C19F3H17N2O4S
Molecular Weight
426.400000
Exact Mass
426.086113
InChI
InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)
InChIKey
GFPPXZDRVCSVNR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
99.47
TPSA
89.26
LogP / Solubility
WLOGP
3.44
MLOGP
3.06
XLogP3
2.8
Consensus LogP
3.1
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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