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[ CAS No. 2007915-85-5 ] {[proInfo.proName]}

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Chemical Structure| 2007915-85-5
Chemical Structure| 2007915-85-5
Structure of 2007915-85-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2007915-85-5 ]

CAS No. :2007915-85-5 MDL No. :MFCD29905581
Formula : C6H6ClF2NO Boiling Point : -
Linear Structure Formula :- InChI Key :BUQFSGBZGKBNIY-UHFFFAOYSA-N
M.W :181.57 Pubchem ID :118987089
Synonyms :

Calculated chemistry of [ 2007915-85-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.29
TPSA : 33.12 Ų

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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 3.04
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.534 mg/ml ; 0.00294 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.975 mg/ml ; 0.00537 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.68 mg/ml ; 0.00925 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 2007915-85-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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