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[ CAS No. 371942-69-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 371942-69-7
Chemical Structure| 371942-69-7
Structure of 371942-69-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 371942-69-7 ]

CAS No. :371942-69-7 MDL No. :MFCD16038303
Formula : C25H21N7O3 Boiling Point : -
Linear Structure Formula :- InChI Key :YBPIBGNBHHGLEB-UHFFFAOYSA-N
M.W : 467.48 Pubchem ID :9956222
Synonyms :

Calculated chemistry of [ 371942-69-7 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 25
Fraction Csp3 : 0.16
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 134.68
TPSA : 132.29 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.08
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.0152 mg/ml ; 0.0000326 mol/l
Class : Moderately soluble
Log S (Ali) : -4.88
Solubility : 0.00613 mg/ml ; 0.0000131 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.19
Solubility : 0.000003 mg/ml ; 0.0000000064 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.76

Safety of [ 371942-69-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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