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[ CAS No. 1101120-07-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1101120-07-3
Chemical Structure| 1101120-07-3
Chemical Structure| 1101120-07-3
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Product Details of [ 1101120-07-3 ]

CAS No. :1101120-07-3 MDL No. :MFCD21364554
Formula : C9H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ABTMMGGHSGNLNY-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :59476241
Synonyms :

Calculated chemistry of [ 1101120-07-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.47
TPSA : 43.6 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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 2.26 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 6.68 mg/ml ; 0.0379 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.16
Solubility : 1.22 mg/ml ; 0.00693 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 1101120-07-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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