CAS RN: 439083-90-6
BAY 60-7550
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS439083-90-6
- Purity/Analytical Methods: >99.0%
439083-90-6 / 2-[(3,4-dimethoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
Basic Information
CAS
439083-90-6
Multi CAS
Yes
Molecular Formula
C27H32N4O4
Molecular Weight
476.600000
Exact Mass
476.242356
InChI
InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1
InChIKey
MYTWFJKBZGMYCS-NQIIRXRSSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
21
Fraction Csp3
0.37
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
134.5
TPSA
101.74
LogP / Solubility
WLOGP
3.82
MLOGP
3.4
XLogP3
4.2
Consensus LogP
3.81
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.13
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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