CAS RN: 1661845-86-8
“CRT-0105950(CRT0105950)”
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1661845-86-8
- Purity/Analytical Methods: >99.0%
1661845-86-8 / 4-[[5-[3-(2-chloro-4-methylphenyl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]phenol
Basic Information
CAS
1661845-86-8
Multi CAS
No
Molecular Formula
C21H16ClN3OS
Molecular Weight
393.900000
Exact Mass
393.070261
SMILES
CC1=CC(=C(C=C1)C2=C(C=CN=C2)C3=CN=C(S3)NC4=CC=C(C=C4)O)Cl
InChI
InChI=1S/C21H16ClN3OS/c1-13-2-7-16(19(22)10-13)18-11-23-9-8-17(18)20-12-24-21(27-20)25-14-3-5-15(26)6-4-14/h2-12,26H,1H3,(H,24,25)
InChIKey
QYDBOFPHPMYWDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
23
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
111.92
TPSA
58.04
LogP / Solubility
WLOGP
6.28
MLOGP
5.55
XLogP3
5.7
Consensus LogP
5.84
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-7.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.66
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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