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CAS 190078-50-3 N-ACETYL-O-PHOSPHONO-TYR-GLU DIPENTYLAMIDE molecular structure lightbox
CAS RN: 190078-50-3

N-ACETYL-O-PHOSPHONO-TYR-GLU DIPENTYLAMIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260308 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS190078-50-3
  • Purity/Analytical Methods: >99.0%
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190078-50-3 / (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid

Standard CAS: 190078-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
190078-50-3
Multi CAS
No
Molecular Formula
C26H42N3O9P
Molecular Weight
571.600000
Exact Mass
571.265867
SMILES
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)OP(=O)(O)O)NC(=O)C
InChI
InChI=1S/C26H42N3O9P/c1-4-6-8-16-29(17-9-7-5-2)26(34)22(14-15-24(31)32)28-25(33)23(27-19(3)30)18-20-10-12-21(13-11-20)38-39(35,36)37/h10-13,22-23H,4-9,14-18H2,1-3H3,(H,27,30)(H,28,33)(H,31,32)(H2,35,36,37)/t22-,23-/m0/s1
InChIKey
LMADZBIAOYLZDD-GOTSBHOMSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
19
H-bond acceptors
6
H-bond donors
5
Molar refractivity
144.85
TPSA
182.57

LogP / Solubility

WLOGP
2.76
MLOGP
2.48
XLogP3
2.2
Consensus LogP
2.48
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.95
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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