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CAS 153466-65-0 DICLOFENAC-D4 molecular structure lightbox
CAS RN: 153466-65-0

DICLOFENAC-D4

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  • Product code: starshine_CAS153466-65-0
  • Purity/Analytical Methods: >99.0%
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153466-65-0 / 2-[2,3,4,5-tetradeuterio-6-(2,6-dichloroanilino)phenyl]acetic acid

Standard CAS: 153466-65-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
153466-65-0
Multi CAS
No
Molecular Formula
C14H11Cl2NO2
Molecular Weight
300.200000
Exact Mass
299.041791
SMILES
[2H]C1=C(C(=C(C(=C1[2H])CC(=O)O)NC2=C(C=CC=C2Cl)Cl)[2H])[2H]
InChI
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/i1D,2D,4D,7D
InChIKey
DCOPUUMXTXDBNB-SCFZSLNVSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
77.53
TPSA
49.33

LogP / Solubility

WLOGP
4.36
MLOGP
3.85
XLogP3
4.4
Consensus LogP
4.2
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
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
No
Log Kp (skin permeation)
-1.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P260, P264, P270, P273, P280, P301+P316, P318, P319, P321, P330, P405, and P501

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