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[ CAS No. 1379324-09-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1379324-09-0
Chemical Structure| 1379324-09-0
Chemical Structure| 1379324-09-0
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Product Details of [ 1379324-09-0 ]

CAS No. :1379324-09-0 MDL No. :MFCD12965123
Formula : C7H6Cl2N2O Boiling Point : -
Linear Structure Formula :- InChI Key :IJWIURVNWMGRII-UHFFFAOYSA-N
M.W : 205.04 Pubchem ID :129963725
Synonyms :

Calculated chemistry of [ 1379324-09-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.25
TPSA : 41.99 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.469 mg/ml ; 0.00229 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.564 mg/ml ; 0.00275 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0459 mg/ml ; 0.000224 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 1379324-09-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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