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CAS 1638497-22-9 Avanafil iMpurity molecular structure lightbox
CAS RN: 1638497-22-9

Avanafil iMpurity

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250714 50mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1638497-22-9
  • Purity/Analytical Methods: >99.0%
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1638497-22-9 / ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate

Standard CAS: 1638497-22-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1638497-22-9
Multi CAS
No
Molecular Formula
C20H25ClN4O4
Molecular Weight
420.900000
Exact Mass
420.156433
SMILES
CCOC(=O)C1=CN=C(N=C1NCC2=CC(=C(C=C2)OC)Cl)N3CCC[C@@H]3CO
InChI
InChI=1S/C20H25ClN4O4/c1-3-29-19(27)15-11-23-20(25-8-4-5-14(25)12-26)24-18(15)22-10-13-6-7-17(28-2)16(21)9-13/h6-7,9,11,14,26H,3-5,8,10,12H2,1-2H3,(H,22,23,24)/t14-/m1/s1
InChIKey
NUTJUOHYJBWTSH-CQSZACIVSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
110.77
TPSA
96.81

LogP / Solubility

WLOGP
2.89
MLOGP
2.57
XLogP3
3.7
Consensus LogP
3.05
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble

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)
-3.24

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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