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[ CAS No. 1228542-35-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1228542-35-5
Chemical Structure| 1228542-35-5
Chemical Structure| 1228542-35-5
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Product Details of [ 1228542-35-5 ]

CAS No. :1228542-35-5 MDL No. :MFCD07374053
Formula : C9H10ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :YCWHOLRRUIEVQK-QMMMGPOBSA-N
M.W : 183.63 Pubchem ID :47003485
Synonyms :

Calculated chemistry of [ 1228542-35-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.31
TPSA : 35.25 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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.881 mg/ml ; 0.0048 mol/l
Class : Soluble
Log S (Ali) : -1.89
Solubility : 2.37 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.186 mg/ml ; 0.00101 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1228542-35-5 ]

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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