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[ CAS No. 67496-77-9 ] {[proInfo.proName]}

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Chemical Structure| 67496-77-9
Chemical Structure| 67496-77-9
Structure of 67496-77-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 67496-77-9 ]

CAS No. :67496-77-9 MDL No. :MFCD25458132
Formula : C8H18Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :LBUSICHYWZXLKO-UHFFFAOYSA-N
M.W : 213.15 Pubchem ID :66891790
Synonyms :

Calculated chemistry of [ 67496-77-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.53
TPSA : 29.26 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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.54 mg/ml ; 0.00722 mol/l
Class : Soluble
Log S (Ali) : -1.89
Solubility : 2.76 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.16
Solubility : 14.6 mg/ml ; 0.0687 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.7

Safety of [ 67496-77-9 ]

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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