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[ CAS No. 1464091-60-8 ]

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Chemical Structure| 1464091-60-8
Chemical Structure| 1464091-60-8
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Product Details of [ 1464091-60-8 ]

CAS No. :1464091-60-8 MDL No. :MFCD26383634
Formula : C10H7F3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :OGKZZXVXLZCMQW-UHFFFAOYSA-N
M.W :212.17 Pubchem ID :54390282
Synonyms :

Calculated chemistry of [ 1464091-60-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.15
TPSA : 38.91 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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 4.0
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.163 mg/ml ; 0.00077 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.273 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0124 mg/ml ; 0.0000582 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 1464091-60-8 ]

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