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[ CAS No. 885521-78-8 ] {[proInfo.proName]}

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Chemical Structure| 885521-78-8
Chemical Structure| 885521-78-8
Structure of 885521-78-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 885521-78-8 ]

CAS No. :885521-78-8 MDL No. :MFCD07781504
Formula : C9H8ClN Boiling Point : -
Linear Structure Formula :- InChI Key :BVKCEPCPTRIIFU-UHFFFAOYSA-N
M.W : 165.62 Pubchem ID :24728797
Synonyms :

Calculated chemistry of [ 885521-78-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.27
TPSA : 15.79 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) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 2.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.0679 mg/ml ; 0.00041 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.152 mg/ml ; 0.000917 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.28
Solubility : 0.00873 mg/ml ; 0.0000527 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 885521-78-8 ]

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