CAS RN: 2241425-12-5
2H-Benzotriazole, 5,6-difluoro-2-(1-octylnonyl)-
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2241425-12-5
- Purity/Analytical Methods: >99.0%
2241425-12-5 / 5,6-difluoro-2-heptadecan-9-ylbenzotriazole
Basic Information
CAS
2241425-12-5
Multi CAS
No
Molecular Formula
C23H37F2N3
Molecular Weight
393.600000
Exact Mass
393.295555
SMILES
CCCCCCCCC(CCCCCCCC)N1N=C2C=C(C(=CC2=N1)F)F
InChI
InChI=1S/C23H37F2N3/c1-3-5-7-9-11-13-15-19(16-14-12-10-8-6-4-2)28-26-22-17-20(24)21(25)18-23(22)27-28/h17-19H,3-16H2,1-2H3
InChIKey
YJNNJYLDIHASHQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.74
Rotatable bonds
15
H-bond acceptors
3
Molar refractivity
112.47
TPSA
30.71
LogP / Solubility
WLOGP
7.75
MLOGP
6.84
XLogP3
9.8
Consensus LogP
8.13
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-8.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.45
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
Yes
Log Kp (skin permeation)
0.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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