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[ CAS No. 878739-46-9 ] {[proInfo.proName]}

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Chemical Structure| 878739-46-9
Chemical Structure| 878739-46-9
Structure of 878739-46-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 878739-46-9 ]

CAS No. :878739-46-9 MDL No. :MFCD31699735
Formula : C9H22Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :IQTCCBMBEVJUTH-UHFFFAOYSA-N
M.W : 229.19 Pubchem ID :17882105
Synonyms :

Calculated chemistry of [ 878739-46-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.72
TPSA : 15.27 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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.297 mg/ml ; 0.0013 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.237 mg/ml ; 0.00104 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.98 mg/ml ; 0.00428 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 878739-46-9 ]

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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