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CAS 1217510-38-7 Itraconazole-D5 molecular structure lightbox
CAS RN: 1217510-38-7

Itraconazole-D5

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260104 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1217510-38-7
  • Purity/Analytical Methods: >99.0%
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1217510-38-7 / 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3,4,4,4-pentadeuteriobutan-2-yl)-1,2,4-triazol-3-one

Standard CAS: 1217510-38-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1217510-38-7
Multi CAS
No
Molecular Formula
C35H38Cl2N8O4
Molecular Weight
710.700000
Exact Mass
709.270691
SMILES
[2H]C([2H])([2H])C([2H])([2H])C(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
InChI
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1/i1D3,3D2
InChIKey
VHVPQPYKVGDNFY-VXTATNQMSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
28
Fraction Csp3
0.37
Rotatable bonds
11
H-bond acceptors
12
Molar refractivity
188.18
TPSA
104.7

LogP / Solubility

WLOGP
5.58
MLOGP
4.97
XLogP3
5.7
Consensus LogP
5.42
Log S (ESOL)
-7.43
Class (ESOL)
Insoluble
Log S (Ali)
-9.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H360D (100%): May damage the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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