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CAS 164083-84-5 LY311727 molecular structure lightbox
CAS RN: 164083-84-5

LY311727

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Batchno.20260506 100mg Out of stock Inquiry
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  • Product code: starshine_CAS164083-84-5
  • Purity/Analytical Methods: >99.0%
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164083-84-5 / 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropylphosphonic acid

Standard CAS: 164083-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
164083-84-5
Multi CAS
No
Molecular Formula
C22H27N2O5P
Molecular Weight
430.400000
Exact Mass
430.165759
SMILES
CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCP(=O)(O)O)CC(=O)N
InChI
InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)
InChIKey
OPWQYOUZRHDKBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
3
Molar refractivity
116.78
TPSA
114.78

LogP / Solubility

WLOGP
3.23
MLOGP
2.87
XLogP3
1.7
Consensus LogP
2.6
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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