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[ CAS No. 857433-67-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 857433-67-1
Chemical Structure| 857433-67-1
Chemical Structure| 857433-67-1
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Product Details of [ 857433-67-1 ]

CAS No. :857433-67-1 MDL No. :MFCD18257711
Formula : C8H8ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BHXGTBHKRNGCDF-UHFFFAOYSA-N
M.W : 201.61 Pubchem ID :68631020
Synonyms :

Calculated chemistry of [ 857433-67-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.02
TPSA : 48.42 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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.53
Log Po/w (MLOGP) : 0.66
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 1.09 mg/ml ; 0.00541 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 1.08 mg/ml ; 0.00537 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.285 mg/ml ; 0.00141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 857433-67-1 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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