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[ CAS No. 1213415-66-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1213415-66-7
Chemical Structure| 1213415-66-7
Chemical Structure| 1213415-66-7
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Product Details of [ 1213415-66-7 ]

CAS No. :1213415-66-7 MDL No. :MFCD09254045
Formula : C8H9Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :GTRJRSYOEJFYII-MRVPVSSYSA-N
M.W : 206.07 Pubchem ID :66514067
Synonyms :

Calculated chemistry of [ 1213415-66-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.1
TPSA : 46.25 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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.66
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.21 mg/ml ; 0.00587 mol/l
Class : Soluble
Log S (Ali) : -1.96
Solubility : 2.23 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.144 mg/ml ; 0.0007 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 1213415-66-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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