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Product Details of [ 15598-33-1 ]

CAS No. :15598-33-1 MDL No. :MFCD11870221
Formula : C4H2Cl2FN3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PSEWFMLZDMIBMC-UHFFFAOYSA-N
M.W : 181.98 Pubchem ID :15221577
Synonyms :

Calculated chemistry of [ 15598-33-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.41
TPSA : 51.8 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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.461 mg/ml ; 0.00253 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.468 mg/ml ; 0.00257 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.286 mg/ml ; 0.00157 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 15598-33-1 ]

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