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[ CAS No. 959238-18-7 ] {[proInfo.proName]}

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Chemical Structure| 959238-18-7
Chemical Structure| 959238-18-7
Structure of 959238-18-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 959238-18-7 ]

CAS No. :959238-18-7 MDL No. :MFCD09954903
Formula : C9H3ClF4N2 Boiling Point : -
Linear Structure Formula :- InChI Key :UUHMCYYJRVPENY-UHFFFAOYSA-N
M.W : 250.58 Pubchem ID :34176286
Synonyms :

Calculated chemistry of [ 959238-18-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.51
TPSA : 25.78 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) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 3.52
Log Po/w (WLOGP) : 5.01
Log Po/w (MLOGP) : 3.27
Log Po/w (SILICOS-IT) : 3.96
Consensus Log Po/w : 3.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.01
Solubility : 0.0246 mg/ml ; 0.0000982 mol/l
Class : Moderately soluble
Log S (Ali) : -3.75
Solubility : 0.045 mg/ml ; 0.00018 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.12
Solubility : 0.00192 mg/ml ; 0.00000767 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 959238-18-7 ]

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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