CAS RN: 158474-72-7
Cyclopentaneacetic acid, 3-oxo-2-pentyl-, propyl ester
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7 package records6 with current stock2 grade groups
- Product code: starshine_CAS158474-72-7
- Purity/Analytical Methods: >99.0%
158474-72-7 / propyl 2-(3-oxo-2-pentylcyclopentyl)acetate
Basic Information
CAS
158474-72-7
Multi CAS
No
Molecular Formula
C15H26O3
Molecular Weight
254.360000
Exact Mass
254.188195
SMILES
CCCCCC1C(CCC1=O)CC(=O)OCCC
InChI
InChI=1S/C15H26O3/c1-3-5-6-7-13-12(8-9-14(13)16)11-15(17)18-10-4-2/h12-13H,3-11H2,1-2H3
InChIKey
IPDFPNNPBMREIF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.87
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
71.23
TPSA
43.37
LogP / Solubility
WLOGP
3.51
MLOGP
3.09
XLogP3
3.6
Consensus LogP
3.4
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly 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)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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