CAS RN: 1214468-35-5
SIRT6-IN-1
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1214468-35-5
- Purity/Analytical Methods: >99.0%
1214468-35-5 / 2,4-dioxo-N-(4-pyridin-3-yloxyphenyl)-1H-quinazoline-6-sulfonamide
Basic Information
CAS
1214468-35-5
Multi CAS
No
Molecular Formula
C19H14N4O5S
Molecular Weight
410.400000
Exact Mass
410.068491
SMILES
C1=CC(=CN=C1)OC2=CC=C(C=C2)NS(=O)(=O)C3=CC4=C(C=C3)NC(=O)NC4=O
InChI
InChI=1S/C19H14N4O5S/c24-18-16-10-15(7-8-17(16)21-19(25)22-18)29(26,27)23-12-3-5-13(6-4-12)28-14-2-1-9-20-11-14/h1-11,23H,(H2,21,22,24,25)
InChIKey
CNILPKOOBRBNEQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
22
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
106.75
TPSA
134.01
LogP / Solubility
WLOGP
2.2
MLOGP
1.97
XLogP3
1.4
Consensus LogP
1.86
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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