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[ CAS No. 402948-37-2 ] {[proInfo.proName]}

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Chemical Structure| 402948-37-2
Chemical Structure| 402948-37-2
Structure of 402948-37-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 402948-37-2 ]

CAS No. :402948-37-2 MDL No. :MFCD10565679
Formula : C16H22N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ANQVKHGDALCPFZ-UHFFFAOYSA-N
M.W : 302.37 Pubchem ID :11673863
Synonyms :

Calculated chemistry of [ 402948-37-2 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 93.03
TPSA : 61.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 1.61
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.601 mg/ml ; 0.00199 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.929 mg/ml ; 0.00307 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.95
Solubility : 0.0336 mg/ml ; 0.000111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.6

Safety of [ 402948-37-2 ]

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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