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[ CAS No. 1245644-44-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1245644-44-3
Chemical Structure| 1245644-44-3
Chemical Structure| 1245644-44-3
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Product Details of [ 1245644-44-3 ]

CAS No. :1245644-44-3 MDL No. :MFCD12756158
Formula : C8H12N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BRWMAPAQXFOWFV-UHFFFAOYSA-N
M.W : 168.19 Pubchem ID :56971711
Synonyms :

Calculated chemistry of [ 1245644-44-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.61
TPSA : 54.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
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) : 1.8
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.07
Log Po/w (MLOGP) : 0.26
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 2.0 mg/ml ; 0.0119 mol/l
Class : Very soluble
Log S (Ali) : -2.24
Solubility : 0.964 mg/ml ; 0.00573 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.48
Solubility : 0.552 mg/ml ; 0.00328 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 1245644-44-3 ]

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