CAS RN: 92-13-7
PILOCARPINE
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS92-13-7
- Purity/Analytical Methods: >99.0%
92-13-7 / 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
Basic Information
CAS
92-13-7
Multi CAS
Yes
Molecular Formula
C11H16N2O2
Molecular Weight
208.260000
Exact Mass
208.121178
InChI
InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
InChIKey
QCHFTSOMWOSFHM-WPRPVWTQSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
55.14
TPSA
44.12
LogP / Solubility
WLOGP
1.16
MLOGP
1.02
XLogP3
1.1
Consensus LogP
1.09
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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