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[ CAS No. 127168-90-5 ] {[proInfo.proName]}

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Chemical Structure| 127168-90-5
Chemical Structure| 127168-90-5
Structure of 127168-90-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 127168-90-5 ]

CAS No. :127168-90-5 MDL No. :MFCD10700133
Formula : C10H12ClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZEOILCADGXBXQW-UHFFFAOYSA-N
M.W : 213.66 Pubchem ID :19828511
Synonyms :

Calculated chemistry of [ 127168-90-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.22
TPSA : 38.33 ?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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 1.05 mg/ml ; 0.00493 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 2.49 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.18 mg/ml ; 0.000843 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 127168-90-5 ]

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