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[ CAS No. 957793-35-0 ] {[proInfo.proName]}

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Chemical Structure| 957793-35-0
Chemical Structure| 957793-35-0
Structure of 957793-35-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 957793-35-0 ]

CAS No. :957793-35-0 MDL No. :MFCD12925784
Formula : C7H14ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JEJWYGQWKNHONY-UHFFFAOYSA-N
M.W : 179.65 Pubchem ID :53308469
Synonyms :

Calculated chemistry of [ 957793-35-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.61
TPSA : 52.32 ?2

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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 0.42
Consensus Log Po/w : 0.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.3
Solubility : 8.92 mg/ml ; 0.0497 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 5.03 mg/ml ; 0.028 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.63
Solubility : 42.5 mg/ml ; 0.237 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 957793-35-0 ]

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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