CAS RN: 1655490-79-1
4,5-Diazafluorene-9-one O-(p-Toluenesulfonyl)oxime
Product Availability
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2 package records1 with current stock1 grade group
- Product code: ICTD4636
- Purity/Analytical Methods: >98.0%(HPLC)
1655490-79-1 / (3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylideneamino) 4-methylbenzenesulfonate
Basic Information
CAS
1655490-79-1
Multi CAS
No
Molecular Formula
C18H13N3O3S
Molecular Weight
351.400000
Exact Mass
351.067762
SMILES
CC1=CC=C(C=C1)S(=O)(=O)ON=C2C3=C(C4=C2C=CC=N4)N=CC=C3
InChI
InChI=1S/C18H13N3O3S/c1-12-6-8-13(9-7-12)25(22,23)24-21-16-14-4-2-10-19-17(14)18-15(16)5-3-11-20-18/h2-11H,1H3
InChIKey
UWCROCJSYGJGEJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
92.56
TPSA
81.51
LogP / Solubility
WLOGP
2.92
MLOGP
2.59
XLogP3
3.1
Consensus LogP
2.87
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
