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[ CAS No. 151213-15-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 151213-15-9
Chemical Structure| 151213-15-9
Structure of 151213-15-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 151213-15-9 ]

CAS No. :151213-15-9 MDL No. :MFCD21364378
Formula : C20H21F2N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WEXQOLCYKFJAJZ-ZUZCIYMTSA-N
M.W : 389.40 Pubchem ID :10025461
Synonyms :

Calculated chemistry of [ 151213-15-9 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 107.51
TPSA : 74.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : -0.13
Log Po/w (WLOGP) : 2.52
Log Po/w (MLOGP) : 2.35
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 2.25 mg/ml ; 0.00577 mol/l
Class : Soluble
Log S (Ali) : -0.98
Solubility : 40.6 mg/ml ; 0.104 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.11
Solubility : 0.0302 mg/ml ; 0.0000774 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.59

Safety of [ 151213-15-9 ]

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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