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CAS 140187-25-3 (S)-(-)-5-IODOWILLARDIINE molecular structure lightbox
CAS RN: 140187-25-3

(S)-(-)-5-IODOWILLARDIINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251003 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS140187-25-3
  • Purity/Analytical Methods: >99.0%
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140187-25-3 / (2S)-2-amino-3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid

Standard CAS: 140187-25-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140187-25-3
Multi CAS
No
Molecular Formula
C7H8IN3O4
Molecular Weight
325.060000
Exact Mass
324.955950
SMILES
C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)I
InChI
InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
InChIKey
AXXYLTBQIQBTES-BYPYZUCNSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
59.65
TPSA
118.18

LogP / Solubility

WLOGP
-1.45
MLOGP
-1.26
XLogP3
-3.7
Consensus LogP
-2.14
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.93
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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