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[ CAS No. 64951-07-1 ] {[proInfo.proName]}

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Chemical Structure| 64951-07-1
Chemical Structure| 64951-07-1
Structure of 64951-07-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 64951-07-1 ]

CAS No. :64951-07-1 MDL No. :MFCD10698087
Formula : C9H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FGZMTIBNGQUEDE-UHFFFAOYSA-N
M.W : 191.19 Pubchem ID :326099
Synonyms :

Calculated chemistry of [ 64951-07-1 ]      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 : 0.0
Molar Refractivity : 49.07
TPSA : 56.49 ?2

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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : 0.48
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.844 mg/ml ; 0.00441 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.647 mg/ml ; 0.00338 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.2
Solubility : 1.21 mg/ml ; 0.00635 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 64951-07-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
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