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[ CAS No. 313225-39-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 313225-39-7
Chemical Structure| 313225-39-7
Structure of 313225-39-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 313225-39-7 ]

CAS No. :313225-39-7 MDL No. :MFCD00409970
Formula : C17H19N5 Boiling Point : -
Linear Structure Formula :- InChI Key :CSCOVVWVKITOIE-UHFFFAOYSA-N
M.W : 293.37 Pubchem ID :950387
Synonyms :

Calculated chemistry of [ 313225-39-7 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.35
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 87.89
TPSA : 55.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.04
Log Po/w (XLOGP3) : 3.97
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 2.75
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.47
Solubility : 0.01 mg/ml ; 0.0000342 mol/l
Class : Moderately soluble
Log S (Ali) : -4.84
Solubility : 0.00425 mg/ml ; 0.0000145 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.34
Solubility : 0.00135 mg/ml ; 0.00000459 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 313225-39-7 ]

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