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[ CAS No. 914349-48-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 914349-48-7
Chemical Structure| 914349-48-7
Chemical Structure| 914349-48-7
Structure of 914349-48-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 914349-48-7 ]

CAS No. :914349-48-7 MDL No. :MFCD05864820
Formula : C9H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :WCTYAARJJYHAHF-UHFFFAOYSA-N
M.W : 175.19 Pubchem ID :40428574
Synonyms :

Calculated chemistry of [ 914349-48-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.49
TPSA : 50.94 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : 0.61
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 0.84
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.15 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (Ali) : -1.43
Solubility : 6.5 mg/ml ; 0.0371 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.38
Solubility : 0.729 mg/ml ; 0.00416 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 914349-48-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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