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[ CAS No. 1820711-83-8 ] {[proInfo.proName]}

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Chemical Structure| 1820711-83-8
Chemical Structure| 1820711-83-8
Structure of 1820711-83-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1820711-83-8 ]

CAS No. :1820711-83-8 MDL No. :MFCD27923560
Formula : C8H9ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :JTDIKWUTNZYHMM-UHFFFAOYSA-N
M.W : 173.62 Pubchem ID :72207127
Synonyms :

Calculated chemistry of [ 1820711-83-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.46
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.135 mg/ml ; 0.000778 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.308 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.0979 mg/ml ; 0.000564 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 1820711-83-8 ]

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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