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CAS 120512-32-5 ANASTROZOLE-D12 molecular structure lightbox
CAS RN: 120512-32-5

ANASTROZOLE-D12

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Batchno.20250927 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS120512-32-5
  • Purity/Analytical Methods: >99.0%
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120512-32-5 / 2-[3-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile

anastrozole | Arimidex | anastrazole

Standard CAS: 120512-32-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120512-32-5
Multi CAS
Yes
Molecular Formula
C17H19N5
Molecular Weight
305.440000
Exact Mass
305.239367
SMILES
[2H]C([2H])([2H])C(C#N)(C1=CC(=CC(=C1)CN2C=NC=N2)C(C#N)(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]
InChI
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3/i1D3,2D3,3D3,4D3
InChIKey
YBBLVLTVTVSKRW-MGKWXGLJSA-N
Synonyms
anastrozole Arimidex anastrazole Anastrozol ZD1033

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
82.84
TPSA
78.29

LogP / Solubility

WLOGP
2.93
MLOGP
2.59
XLogP3
2.1
Consensus LogP
2.54
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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