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[ CAS No. 863032-29-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 863032-29-5
Chemical Structure| 863032-29-5
Chemical Structure| 863032-29-5
Structure of 863032-29-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 863032-29-5 ]

CAS No. :863032-29-5 MDL No. :MFCD13705337
Formula : C7H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :STIMNXVCLRQRAI-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :21486902
Synonyms :

Calculated chemistry of [ 863032-29-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.9
TPSA : 52.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 0.03
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 0.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.01
Solubility : 14.9 mg/ml ; 0.0982 mol/l
Class : Very soluble
Log S (Ali) : -0.68
Solubility : 32.1 mg/ml ; 0.211 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.16 mg/ml ; 0.00766 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 863032-29-5 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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