CAS RN: 70724-25-3
Carbazeran
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS70724-25-3
- Purity/Analytical Methods: >99.0%
70724-25-3 / [1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] N-ethylcarbamate
Basic Information
CAS
70724-25-3
Multi CAS
Yes
Molecular Formula
C18H24N4O4
Molecular Weight
360.400000
Exact Mass
360.179755
InChI
InChI=1S/C18H24N4O4/c1-4-19-18(23)26-13-5-7-22(8-6-13)17-14-10-16(25-3)15(24-2)9-12(14)11-20-21-17/h9-11,13H,4-8H2,1-3H3,(H,19,23)
InChIKey
QJGVXJYGDBSPSJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
98.03
TPSA
85.81
LogP / Solubility
WLOGP
2.36
MLOGP
2.1
XLogP3
2.1
Consensus LogP
2.19
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24
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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