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[ CAS No. 54799-03-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 54799-03-0
Chemical Structure| 54799-03-0
Structure of 54799-03-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 54799-03-0 ]

CAS No. :54799-03-0 MDL No. :MFCD03160786
Formula : C7H12Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :GMYWFOGAJAQFHN-UHFFFAOYSA-N
M.W : 195.09 Pubchem ID :12539256
Synonyms :

Calculated chemistry of [ 54799-03-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.45
TPSA : 52.04 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 : Yes
Log Kp (skin permeation) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.55 mg/ml ; 0.00796 mol/l
Class : Soluble
Log S (Ali) : -1.82
Solubility : 2.98 mg/ml ; 0.0153 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.04
Solubility : 1.79 mg/ml ; 0.00918 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 54799-03-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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