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[ CAS No. 73605-91-1 ] {[proInfo.proName]}

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Chemical Structure| 73605-91-1
Chemical Structure| 73605-91-1
Structure of 73605-91-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 73605-91-1 ]

CAS No. :73605-91-1 MDL No. :MFCD00963122
Formula : C9H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :INHQGDXFYZBMFS-UHFFFAOYSA-N
M.W : 191.19 Pubchem ID :6412359
Synonyms :

Calculated chemistry of [ 73605-91-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.98
TPSA : 67.87 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.04
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.4 mg/ml ; 0.00733 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.861 mg/ml ; 0.00451 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.182 mg/ml ; 0.000951 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 73605-91-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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