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CAS 16015-46-6 1-PHTHALAZINETHIOL molecular structure lightbox
CAS RN: 16015-46-6

1-PHTHALAZINETHIOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250310 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS16015-46-6
  • Purity/Analytical Methods: >99.0%
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16015-46-6 / 2H-phthalazine-1-thione

Standard CAS: 16015-46-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16015-46-6
Multi CAS
No
Molecular Formula
C8H6N2S
Molecular Weight
162.210000
Exact Mass
162.025169
SMILES
C1=CC=C2C(=C1)C=NNC2=S
InChI
InChI=1S/C8H6N2S/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)
InChIKey
RGYHGSBVFWRLCJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.93
TPSA
28.68

LogP / Solubility

WLOGP
2.29
MLOGP
2.01
XLogP3
1.3
Consensus LogP
1.87
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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