CAS RN: 224047-41-0
Brassinazole
Product Availability
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5 package records5 with current stock1 grade group
- Product code: ICTB2829
- Purity/Analytical Methods: >93.0%(HPLC)
224047-41-0 / 4-(4-chlorophenyl)-2-phenyl-3-(1,2,4-triazol-1-yl)butan-2-ol
Basic Information
CAS
224047-41-0
Multi CAS
No
Molecular Formula
C18H18ClN3O
Molecular Weight
327.800000
Exact Mass
327.113840
SMILES
CC(C1=CC=CC=C1)(C(CC2=CC=C(C=C2)Cl)N3C=NC=N3)O
InChI
InChI=1S/C18H18ClN3O/c1-18(23,15-5-3-2-4-6-15)17(22-13-20-12-21-22)11-14-7-9-16(19)10-8-14/h2-10,12-13,17,23H,11H2,1H3
InChIKey
YULDTPKHZNKFEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.23
TPSA
50.94
LogP / Solubility
WLOGP
3.62
MLOGP
3.2
XLogP3
3.6
Consensus LogP
3.47
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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