CAS RN: 35392-60-0
4-PHENYL-PHTHALAZINE-1-THIOL
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS35392-60-0
- Purity/Analytical Methods: >99.0%
35392-60-0 / 4-phenyl-2H-phthalazine-1-thione
Basic Information
CAS
35392-60-0
Multi CAS
No
Molecular Formula
C14H10N2S
Molecular Weight
238.310000
Exact Mass
238.056470
InChI
InChI=1S/C14H10N2S/c17-14-12-9-5-4-8-11(12)13(15-16-14)10-6-2-1-3-7-10/h1-9H,(H,16,17)
InChIKey
BVCRPTIUWPVUQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.36
TPSA
28.68
LogP / Solubility
WLOGP
3.96
MLOGP
3.49
XLogP3
3.3
Consensus LogP
3.58
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.36
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
1.5
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