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[ CAS No. 1060802-11-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1060802-11-0
Chemical Structure| 1060802-11-0
Chemical Structure| 1060802-11-0
Structure of 1060802-11-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1060802-11-0 ]

CAS No. :1060802-11-0 MDL No. :MFCD13189039
Formula : C7H3ClF3NO Boiling Point : -
Linear Structure Formula :- InChI Key :KBKHYZLVWOLSRV-UHFFFAOYSA-N
M.W : 209.55 Pubchem ID :57089948
Synonyms :

Calculated chemistry of [ 1060802-11-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.63
TPSA : 29.96 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.344 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.596 mg/ml ; 0.00284 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.48
Solubility : 0.0691 mg/ml ; 0.00033 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 1060802-11-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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