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[ CAS No. 1250663-38-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1250663-38-7
Chemical Structure| 1250663-38-7
Chemical Structure| 1250663-38-7
Structure of 1250663-38-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1250663-38-7 ]

CAS No. :1250663-38-7 MDL No. :MFCD14694721
Formula : C8H7Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VAEQHZXRVKQYBW-UHFFFAOYSA-N
M.W : 220.05 Pubchem ID :56828502
Synonyms :

Calculated chemistry of [ 1250663-38-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.15
TPSA : 52.32 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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 2.3

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 : 0.281 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.179 mg/ml ; 0.000816 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.35
Solubility : 0.0974 mg/ml ; 0.000443 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 1250663-38-7 ]

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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