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[ CAS No. 183319-69-9 ] {[proInfo.proName]}

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Chemical Structure| 183319-69-9
Chemical Structure| 183319-69-9
Structure of 183319-69-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 183319-69-9 ]

CAS No. :183319-69-9 MDL No. :MFCD07781272
Formula : C22H24ClN3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :GTTBEUCJPZQMDZ-UHFFFAOYSA-N
M.W : 429.90 Pubchem ID :176871
Synonyms :
CP-358774 hydrochloride;NSC 718781 hydrochloride;OSI-774;NSC 718781;CP 358,774;Erlotinib (hydrochloride);Erlotinib HCl;OSI-774 hydrochloride

Calculated chemistry of [ 183319-69-9 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.27
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 117.25
TPSA : 74.73 Ų

Pharmacokinetics

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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.11
Log Po/w (WLOGP) : 0.6
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 4.06
Consensus Log Po/w : 2.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.83
Solubility : 0.00637 mg/ml ; 0.0000148 mol/l
Class : Moderately soluble
Log S (Ali) : -5.39
Solubility : 0.00177 mg/ml ; 0.00000412 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.26
Solubility : 0.0000235 mg/ml ; 0.0000000546 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.27

Safety of [ 183319-69-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P273-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 183319-69-9 ]

* 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.

  • Upstream synthesis route of [ 183319-69-9 ]
  • Downstream synthetic route of [ 183319-69-9 ]

[ 183319-69-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 54060-30-9 ]
  • [ 183322-18-1 ]
  • [ 179688-29-0 ]
  • [ 183319-69-9 ]
Reference: [1] Patent: WO2011/76813, 2011, A1, . Location in patent: Page/Page column 19
[2] Patent: EP2348020, 2011, A1, . Location in patent: Page/Page column 11
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