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[ CAS No. 3147-75-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3147-75-9
Chemical Structure| 3147-75-9
Structure of 3147-75-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3147-75-9 ]

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Product Details of [ 3147-75-9 ]

CAS No. :3147-75-9 MDL No. :MFCD00013338
Formula : C20H25N3O Boiling Point : No data available
Linear Structure Formula :- InChI Key :IYAZLDLPUNDVAG-UHFFFAOYSA-N
M.W : 323.43 Pubchem ID :62485
Synonyms :

Calculated chemistry of [ 3147-75-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 99.13
TPSA : 50.94 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.87
Log Po/w (XLOGP3) : 7.35
Log Po/w (WLOGP) : 4.84
Log Po/w (MLOGP) : 3.46
Log Po/w (SILICOS-IT) : 3.9
Consensus Log Po/w : 4.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.67
Solubility : 0.0000685 mg/ml ; 0.000000212 mol/l
Class : Poorly soluble
Log S (Ali) : -8.25
Solubility : 0.00000183 mg/ml ; 0.0000000056 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.07
Solubility : 0.000275 mg/ml ; 0.000000851 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.67

Safety of [ 3147-75-9 ]

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