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[ CAS No. 195045-26-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 195045-26-2
Chemical Structure| 195045-26-2
Chemical Structure| 195045-26-2
Structure of 195045-26-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 195045-26-2 ]

CAS No. :195045-26-2 MDL No. :MFCD00160307
Formula : C6H6Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :FXWROTFWPALSQJ-UHFFFAOYSA-N
M.W : 177.03 Pubchem ID :727022
Synonyms :

Calculated chemistry of [ 195045-26-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.63
TPSA : 38.91 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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.517 mg/ml ; 0.00292 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.957 mg/ml ; 0.0054 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.0923 mg/ml ; 0.000521 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 195045-26-2 ]

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:
Same Skeleton Products
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