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[ CAS No. 90657-53-7 ] {[proInfo.proName]}

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Chemical Structure| 90657-53-7
Chemical Structure| 90657-53-7
Structure of 90657-53-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90657-53-7 ]

CAS No. :90657-53-7 MDL No. :MFCD08061932
Formula : C11H14ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LWFBRHSTNWMMGN-UXQCFNEQSA-N
M.W : 227.69 Pubchem ID :49760515
Synonyms :

Calculated chemistry of [ 90657-53-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 63.98
TPSA : 49.33 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) : -7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.17
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : -0.63
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.31
Solubility : 11.2 mg/ml ; 0.0491 mol/l
Class : Very soluble
Log S (Ali) : -0.41
Solubility : 88.4 mg/ml ; 0.388 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.47
Solubility : 0.766 mg/ml ; 0.00337 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 90657-53-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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