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[ CAS No. 182224-71-1 ] {[proInfo.proName]}

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Chemical Structure| 182224-71-1
Chemical Structure| 182224-71-1
Structure of 182224-71-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 182224-71-1 ]

CAS No. :182224-71-1 MDL No. :MFCD00125184
Formula : C13H10Cl2N2O Boiling Point : -
Linear Structure Formula :- InChI Key :FMICAMHYUFNJME-UHFFFAOYSA-N
M.W : 281.14 Pubchem ID :2782044
Synonyms :

Calculated chemistry of [ 182224-71-1 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.74
TPSA : 41.99 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 3.55
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 2.53
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 3.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.05
Solubility : 0.0251 mg/ml ; 0.0000894 mol/l
Class : Moderately soluble
Log S (Ali) : -4.12
Solubility : 0.0215 mg/ml ; 0.0000764 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.18
Solubility : 0.000187 mg/ml ; 0.000000667 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 182224-71-1 ]

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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