CAS RN: 787549-23-9
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- Product code: starshine_CAS787549-23-9
- Purity/Analytical Methods: >99.0%
787549-23-9 / tert-butyl N-[(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamate
Basic Information
CAS
787549-23-9
Multi CAS
Yes
Molecular Formula
C23F3H28N3O6
Molecular Weight
499.500000
Exact Mass
499.193020
InChI
InChI=1S/C23H28F3N3O6/c1-13(30)27-10-6-5-7-17(29-21(33)35-22(2,3)4)20(32)28-14-8-9-15-16(23(24,25)26)12-19(31)34-18(15)11-14/h8-9,11-12,17H,5-7,10H2,1-4H3,(H,27,30)(H,28,32)(H,29,33)/t17-/m0/s1
InChIKey
NVKNRJCOVHAZDK-KRWDZBQOSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
10
Fraction Csp3
0.48
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
121.81
TPSA
126.74
LogP / Solubility
WLOGP
3.95
MLOGP
3.51
XLogP3
2.7
Consensus LogP
3.39
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.15
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
