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[ CAS No. 800401-64-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 800401-64-3
Chemical Structure| 800401-64-3
Chemical Structure| 800401-64-3
Structure of 800401-64-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 800401-64-3 ]

CAS No. :800401-64-3 MDL No. :MFCD09878684
Formula : C10H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AMDUQHCPGUSRQS-UHFFFAOYSA-N
M.W : 190.20 Pubchem ID :44630701
Synonyms :

Calculated chemistry of [ 800401-64-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.18
TPSA : 54.98 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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 1.04 mg/ml ; 0.00548 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.968 mg/ml ; 0.00509 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.0768 mg/ml ; 0.000404 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 800401-64-3 ]

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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