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CAS 1185234-99-4 Dantrolene-13C3 molecular structure lightbox
CAS RN: 1185234-99-4

Dantrolene-13C3

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  • Product code: starshine_CAS1185234-99-4
  • Purity/Analytical Methods: >99.0%
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1185234-99-4 / 1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-(2,4,5-13C3)1,3-diazolidine-2,4-dione

dantrolene | Dantroleno | Dantrolenum

Standard CAS: 1185234-99-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1185234-99-4
Multi CAS
Yes
Molecular Formula
C14H10N4O5
Molecular Weight
317.230000
Exact Mass
317.075184
SMILES
[13CH2]1[13C](=O)N[13C](=O)N1/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+/i8+1,13+1,14+1
InChIKey
OZOMQRBLCMDCEG-VFVCCWAMSA-N
Synonyms
dantrolene Dantroleno Dantrolenum F-368 1-((5-(p-Nitrophenyl)furfurylidene)amino)hydantoin

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
78.64
TPSA
118.05

LogP / Solubility

WLOGP
1.74
MLOGP
1.55
XLogP3
1.7
Consensus LogP
1.66
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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