CAS RN: 790663-33-1
PBD-150
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS790663-33-1
- Purity/Analytical Methods: >99.0%
790663-33-1 / 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
Basic Information
CAS
790663-33-1
Multi CAS
No
Molecular Formula
C15H20N4O2S
Molecular Weight
320.400000
Exact Mass
320.130697
InChI
InChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22)
InChIKey
FZQXMGLQANXZRP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
90.61
TPSA
60.34
LogP / Solubility
WLOGP
2.28
MLOGP
2.02
XLogP3
1.5
Consensus LogP
1.93
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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