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Product Details of [ 1598-42-1 ]

CAS No. :1598-42-1 MDL No. :MFCD20485914
Formula : C7H4Cl2F3NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :BGCXRQYQQFADKX-UHFFFAOYSA-N
M.W : 246.01 Pubchem ID :53420119
Synonyms :

Calculated chemistry of [ 1598-42-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.55
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 3.68
Log Po/w (WLOGP) : 4.74
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 3.02
Consensus Log Po/w : 3.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.87
Solubility : 0.0333 mg/ml ; 0.000135 mol/l
Class : Soluble
Log S (Ali) : -4.11
Solubility : 0.0191 mg/ml ; 0.0000776 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0308 mg/ml ; 0.000125 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.91

Safety of [ 1598-42-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H320-H335 Packing Group:
GHS Pictogram:
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