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CAS 1443421-69-9 Abacavir Related CoMpound D molecular structure lightbox
CAS RN: 1443421-69-9

Abacavir Related CoMpound D

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250809 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1443421-69-9
  • Purity/Analytical Methods: >99.0%
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1443421-69-9 / 6-N-cyclopropyl-9-[(1R,4S)-4-[(2,5-diamino-6-chloropyrimidin-4-yl)oxymethyl]cyclopent-2-en-1-yl]purine-2,6-diamine

Standard CAS: 1443421-69-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1443421-69-9
Multi CAS
No
Molecular Formula
C18H21ClN10O
Molecular Weight
428.900000
Exact Mass
428.158833
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)COC5=C(C(=NC(=N5)N)Cl)N
InChI
InChI=1S/C18H21ClN10O/c19-13-11(20)16(28-17(21)25-13)30-6-8-1-4-10(5-8)29-7-23-12-14(24-9-2-3-9)26-18(22)27-15(12)29/h1,4,7-10H,2-3,5-6,20H2,(H2,21,25,28)(H3,22,24,26,27)/t8-,10+/m1/s1
InChIKey
GETKMSKGQYJOPI-SCZZXKLOSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
4
Molar refractivity
114.03
TPSA
168.7

LogP / Solubility

WLOGP
1.79
MLOGP
1.6
XLogP3
1.8
Consensus LogP
1.73
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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