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[ CAS No. 202001-00-1 ] {[proInfo.proName]}

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Chemical Structure| 202001-00-1
Chemical Structure| 202001-00-1
Structure of 202001-00-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 202001-00-1 ]

CAS No. :202001-00-1 MDL No. :MFCD03788475
Formula : C8H6ClFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GFLQMGYDUPLXHZ-UHFFFAOYSA-N
M.W : 188.58 Pubchem ID :2734837
Synonyms :

Calculated chemistry of [ 202001-00-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.95
TPSA : 37.3 ?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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.5 mg/ml ; 0.00265 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.564 mg/ml ; 0.00299 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.159 mg/ml ; 0.000845 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 202001-00-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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