CAS RN: 193884-49-0
9-Acridinecarbothioic acid S-(4-chlorophenyl) ester
Product Availability
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS193884-49-0
- Purity/Analytical Methods: >99.0%
193884-49-0 / S-(4-chlorophenyl) acridine-9-carbothioate
Basic Information
CAS
193884-49-0
Multi CAS
No
Molecular Formula
C20H12ClNOS
Molecular Weight
349.800000
Exact Mass
349.032813
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)C(=O)SC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H12ClNOS/c21-13-9-11-14(12-10-13)24-20(23)19-15-5-1-3-7-17(15)22-18-8-4-2-6-16(18)19/h1-12H
InChIKey
IYWXQLOMSAYJJX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
20
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
100.89
TPSA
29.96
LogP / Solubility
WLOGP
5.97
MLOGP
5.28
XLogP3
6.1
Consensus LogP
5.78
Log S (ESOL)
-6.26
Class (ESOL)
Insoluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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