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[ CAS No. 135855-63-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 135855-63-9
Chemical Structure| 135855-63-9
Chemical Structure| 135855-63-9
Structure of 135855-63-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 135855-63-9 ]

CAS No. :135855-63-9 MDL No. :MFCD18206749
Formula : C9H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NVTAPSGYTBQTAQ-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :22056415
Synonyms :

Calculated chemistry of [ 135855-63-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 49.66
TPSA : 79.11 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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.71
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 1.09

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.693 mg/ml ; 0.00393 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.22 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.29
Solubility : 0.893 mg/ml ; 0.00507 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 135855-63-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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