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[ CAS No. 418795-04-7 ] {[proInfo.proName]}

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Chemical Structure| 418795-04-7
Chemical Structure| 418795-04-7
Structure of 418795-04-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 418795-04-7 ]

CAS No. :418795-04-7 MDL No. :MFCD18254248
Formula : C6H6Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :SLXNSCAPGIJRDM-UHFFFAOYSA-N
M.W : 177.03 Pubchem ID :53414308
Synonyms :

Calculated chemistry of [ 418795-04-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.93
TPSA : 38.91 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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 2.1 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 7.47 mg/ml ; 0.0422 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.0887 mg/ml ; 0.000501 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 418795-04-7 ]

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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