CAS RN: 2095432-65-6
Verubecestat
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3 package records2 with current stock1 grade group
- Product code: LINV900431
2095432-65-6 / N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide;2,2,2-trifluoroacetic acid
Basic Information
CAS
2095432-65-6
Multi CAS
No
Molecular Formula
C19H18F5N5O5S
Molecular Weight
523.400000
Exact Mass
523.094881
SMILES
C[C@]1(CS(=O)(=O)N(C(=N1)N)C)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)F)F.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C17H17F2N5O3S.C2HF3O2/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14;3-2(4,5)1(6)7/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25);(H,6,7)/t17-;/m0./s1
InChIKey
MNYVOIVLGITLBF-LMOVPXPDSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
3
Molar refractivity
112.76
TPSA
155.05
LogP / Solubility
WLOGP
2.05
MLOGP
1.84
XLogP3
2.05
Consensus LogP
1.98
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-4.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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