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CAS 139133-26-9 lexipafant molecular structure lightbox
CAS RN: 139133-26-9

lexipafant

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Batchno.20260320 5mg / 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS139133-26-9
  • Purity/Analytical Methods: >99.0%
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139133-26-9 / ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate

Standard CAS: 139133-26-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139133-26-9
Multi CAS
No
Molecular Formula
C23H30N4O4S
Molecular Weight
458.600000
Exact Mass
458.198777
SMILES
CCOC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)C1=CC=C(C=C1)CN2C(=NC3=C2C=CN=C3)C
InChI
InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3/t22-/m0/s1
InChIKey
AQRXDPFOYJSPMP-QFIPXVFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
7
Molar refractivity
122.63
TPSA
94.39

LogP / Solubility

WLOGP
3.39
MLOGP
3.01
XLogP3
3.5
Consensus LogP
3.3
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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