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CAS 1246820-35-8 Desacetyl Diltiazem-d6 molecular structure lightbox
CAS RN: 1246820-35-8

Desacetyl Diltiazem-d6

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250830 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1246820-35-8
  • Purity/Analytical Methods: >99.0%
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1246820-35-8 / (2S,3S)-5-[2-[bis(trideuteriomethyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

Standard CAS: 1246820-35-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246820-35-8
Multi CAS
No
Molecular Formula
C20H24N2O3S
Molecular Weight
378.500000
Exact Mass
378.188424
SMILES
[2H]C([2H])([2H])N(CCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OC)C([2H])([2H])[2H]
InChI
InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1/i1D3,2D3
InChIKey
NZHUXMZTSSZXSB-GGGMJEGDSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
104.95
TPSA
53.01

LogP / Solubility

WLOGP
2.8
MLOGP
2.48
XLogP3
2.5
Consensus LogP
2.59
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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