CAS RN: 454453-49-7
kobe-2602
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS454453-49-7
- Purity/Analytical Methods: >99.0%
454453-49-7 / 1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea
Basic Information
CAS
454453-49-7
Multi CAS
No
Molecular Formula
C14F4H9N5O4S
Molecular Weight
419.310000
Exact Mass
419.031138
InChI
InChI=1S/C14H9F4N5O4S/c15-8-1-3-9(4-2-8)19-13(28)21-20-12-10(22(24)25)5-7(14(16,17)18)6-11(12)23(26)27/h1-6,20H,(H2,19,21,28)
InChIKey
NNPBSITXCGPXJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
94.13
TPSA
122.37
LogP / Solubility
WLOGP
3.97
MLOGP
3.52
XLogP3
4.6
Consensus LogP
4.03
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.28
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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