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[ CAS No. 1082662-38-1 ] {[proInfo.proName]}

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Chemical Structure| 1082662-38-1
Chemical Structure| 1082662-38-1
Structure of 1082662-38-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1082662-38-1 ]

CAS No. :1082662-38-1 MDL No. :MFCD23135281
Formula : C11H18Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :AEDVAKLVDZXSNH-UHFFFAOYSA-N
M.W : 249.18 Pubchem ID :53488161
Synonyms :

Calculated chemistry of [ 1082662-38-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.53
TPSA : 29.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.29
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 1.44
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.32
Solubility : 0.012 mg/ml ; 0.0000481 mol/l
Class : Moderately soluble
Log S (Ali) : -4.62
Solubility : 0.00601 mg/ml ; 0.0000241 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.737 mg/ml ; 0.00296 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.43

Safety of [ 1082662-38-1 ]

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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