CAS RN: 149648-52-2
7-Phenylcarbamoylheptanoic acid
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS149648-52-2
- Purity/Analytical Methods: >99.0%
149648-52-2 / 8-anilino-8-oxooctanoic acid
Basic Information
CAS
149648-52-2
Multi CAS
No
Molecular Formula
C14H19NO3
Molecular Weight
249.300000
Exact Mass
249.136493
SMILES
C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)O
InChI
InChI=1S/C14H19NO3/c16-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(17)18/h3-5,8-9H,1-2,6-7,10-11H2,(H,15,16)(H,17,18)
InChIKey
PAXDAFSGJPGLGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
2
Molar refractivity
70.41
TPSA
66.4
LogP / Solubility
WLOGP
3.05
MLOGP
2.69
XLogP3
2.6
Consensus LogP
2.78
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.77
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)
-2.08
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
1.5
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