CAS RN: 2066-89-9
Pasiniazid
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS2066-89-9
- Purity/Analytical Methods: >99.0%
2066-89-9 / 4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide
Basic Information
CAS
2066-89-9
Multi CAS
No
Molecular Formula
C13H14N4O4
Molecular Weight
290.270000
Exact Mass
290.101505
SMILES
C1=CC(=C(C=C1N)O)C(=O)O.C1=CN=CC=C1C(=O)NN
InChI
InChI=1S/C7H7NO3.C6H7N3O/c8-4-1-2-5(7(10)11)6(9)3-4;7-9-6(10)5-1-3-8-4-2-5/h1-3,9H,8H2,(H,10,11);1-4H,7H2,(H,9,10)
InChIKey
RKPHTRVPGYGVQD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
5
Molar refractivity
75.37
TPSA
151.56
LogP / Solubility
WLOGP
0.36
MLOGP
0.33
XLogP3
0.36
Consensus LogP
0.35
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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