CAS RN: 180608-78-0
1H-Pyrrole-2,5-dione, 1-(5-hydroxypentyl)
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS180608-78-0
- Purity/Analytical Methods: >99.0%
180608-78-0 / 1-(5-hydroxypentyl)pyrrole-2,5-dione
Basic Information
CAS
180608-78-0
Multi CAS
No
Molecular Formula
C9H13NO3
Molecular Weight
183.200000
Exact Mass
183.089543
SMILES
C1=CC(=O)N(C1=O)CCCCCO
InChI
InChI=1S/C9H13NO3/c11-7-3-1-2-6-10-8(12)4-5-9(10)13/h4-5,11H,1-3,6-7H2
InChIKey
YTIZONIKDWSRFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.8
TPSA
57.61
LogP / Solubility
WLOGP
0.07
MLOGP
0.06
XLogP3
1
Consensus LogP
0.38
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
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)
-3.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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