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[ CAS No. 52085-99-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 52085-99-1
Chemical Structure| 52085-99-1
Chemical Structure| 52085-99-1
Structure of 52085-99-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52085-99-1 ]

CAS No. :52085-99-1 MDL No. :MFCD08544524
Formula : C9H7Cl Boiling Point : -
Linear Structure Formula :- InChI Key :JELMOBXAHCEEQB-UHFFFAOYSA-N
M.W : 150.61 Pubchem ID :16244663
Synonyms :

Calculated chemistry of [ 52085-99-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.4
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 3.34
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 3.35
Log Po/w (SILICOS-IT) : 3.37
Consensus Log Po/w : 3.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.0718 mg/ml ; 0.000476 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.145 mg/ml ; 0.000961 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0663 mg/ml ; 0.000441 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 52085-99-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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