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[ CAS No. 67909-49-3 ] {[proInfo.proName]}

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Chemical Structure| 67909-49-3
Chemical Structure| 67909-49-3
Structure of 67909-49-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 67909-49-3 ]

CAS No. :67909-49-3 MDL No. :MFCD11656140
Formula : C19H15N3O Boiling Point : -
Linear Structure Formula :- InChI Key :VXHNSVKJHXSKKM-UHFFFAOYSA-N
M.W : 301.34 Pubchem ID :9817839
Synonyms :
DHED
Chemical Name :14-Methyl-5-oxo-7,8-dihydro-5H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-14-ium-13-ide

Calculated chemistry of [ 67909-49-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 19
Fraction Csp3 : 0.16
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 92.17
TPSA : 38.77 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.48
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 3.38
Log Po/w (SILICOS-IT) : 3.39
Consensus Log Po/w : 2.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.17
Solubility : 0.0203 mg/ml ; 0.0000673 mol/l
Class : Moderately soluble
Log S (Ali) : -3.42
Solubility : 0.116 mg/ml ; 0.000384 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.92
Solubility : 0.000365 mg/ml ; 0.00000121 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.92

Safety of [ 67909-49-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
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