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[ CAS No. 945755-56-6 ] {[proInfo.proName]}

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Chemical Structure| 945755-56-6
Chemical Structure| 945755-56-6
Structure of 945755-56-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 945755-56-6 ]

CAS No. :945755-56-6 MDL No. :MFCD24386874
Formula : C25H28N6O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ISOCDPQFIXDIMS-QHCPKHFHSA-N
M.W : 444.53 Pubchem ID :57990869
Synonyms :

Calculated chemistry of [ 945755-56-6 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.32
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 136.08
TPSA : 91.41 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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.12
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.3
Solubility : 0.0225 mg/ml ; 0.0000507 mol/l
Class : Moderately soluble
Log S (Ali) : -4.37
Solubility : 0.0191 mg/ml ; 0.0000431 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.74
Solubility : 0.00000818 mg/ml ; 0.0000000184 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.65

Safety of [ 945755-56-6 ]

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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