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[ CAS No. 183322-45-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 183322-45-4
Chemical Structure| 183322-45-4
Structure of 183322-45-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 183322-45-4 ]

CAS No. :183322-45-4 MDL No. :MFCD01074805
Formula : C16H15BrClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZJOKWAWPAPMNIM-UHFFFAOYSA-N
M.W : 396.67 Pubchem ID :11246488
Synonyms :
ZM 252868 Hydrochloride;AG1517 Hydrochloride;AG-1517;PD 153035 (hydrochloride);SU-5271 Hydrochloride;PD153035 Hydrochloride

Calculated chemistry of [ 183322-45-4 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 96.73
TPSA : 56.27 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.85
Log Po/w (WLOGP) : 4.96
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 3.36
Consensus Log Po/w : 3.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.61
Solubility : 0.000984 mg/ml ; 0.00000248 mol/l
Class : Moderately soluble
Log S (Ali) : -5.77
Solubility : 0.00068 mg/ml ; 0.00000172 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.96
Solubility : 0.0000437 mg/ml ; 0.00000011 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.69

Safety of [ 183322-45-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 183322-45-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 183322-45-4 ]
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