CAS RN: 76330-71-7
Altanserin
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS76330-71-7
- Purity/Analytical Methods: >99.0%
76330-71-7 / 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
Basic Information
CAS
76330-71-7
Multi CAS
Yes
Molecular Formula
C22FH22N3O2S
Molecular Weight
411.500000
Exact Mass
411.141676
InChI
InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
InChIKey
SMYALUSCZJXWHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
113.29
TPSA
58.1
LogP / Solubility
WLOGP
3.79
MLOGP
3.36
XLogP3
3.2
Consensus LogP
3.45
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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