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[ CAS No. 41112-74-7 ] {[proInfo.proName]}

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Chemical Structure| 41112-74-7
Chemical Structure| 41112-74-7
Structure of 41112-74-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 41112-74-7 ]

CAS No. :41112-74-7 MDL No. :MFCD25371650
Formula : C7H8Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CUMAWIRZIUSYGJ-UHFFFAOYSA-N
M.W : 223.06 Pubchem ID :67450873
Synonyms :

Calculated chemistry of [ 41112-74-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 52.58
TPSA : 75.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.23
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.29
Solubility : 11.5 mg/ml ; 0.0516 mol/l
Class : Very soluble
Log S (Ali) : -0.89
Solubility : 28.4 mg/ml ; 0.127 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.08
Solubility : 1.85 mg/ml ; 0.0083 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 41112-74-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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