CAS RN: 1373625-34-3
“ARN 077(ARN077)”
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1373625-34-3
- Purity/Analytical Methods: >99.0%
1373625-34-3 / 5-phenylpentyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
Basic Information
CAS
1373625-34-3
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
C[C@H]1[C@H](C(=O)O1)NC(=O)OCCCCCC2=CC=CC=C2
InChI
InChI=1S/C16H21NO4/c1-12-14(15(18)21-12)17-16(19)20-11-7-3-6-10-13-8-4-2-5-9-13/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3,(H,17,19)/t12-,14+/m0/s1
InChIKey
PTVDTLVLQXSSEC-GXTWGEPZSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77.82
TPSA
64.63
LogP / Solubility
WLOGP
2.44
MLOGP
2.16
XLogP3
3.3
Consensus LogP
2.63
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.42
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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