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[ CAS No. 767340-03-4 ] {[proInfo.proName]}

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Chemical Structure| 767340-03-4
Chemical Structure| 767340-03-4
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Product Details of [ 767340-03-4 ]

CAS No. :767340-03-4 MDL No. :MFCD12031551
Formula : C16H13F6N5O Boiling Point : -
Linear Structure Formula :- InChI Key :RLSFDUAUKXKPCZ-UITAMQMPSA-N
M.W : 405.30 Pubchem ID :29986152
Synonyms :

Calculated chemistry of [ 767340-03-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.31
Num. rotatable bonds : 5
Num. H-bond acceptors : 9.0
Num. H-bond donors : 1.0
Molar Refractivity : 86.78
TPSA : 77.04 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 4.02
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.16 mg/ml ; 0.000395 mol/l
Class : Soluble
Log S (Ali) : -2.96
Solubility : 0.44 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.45
Solubility : 0.0145 mg/ml ; 0.0000357 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.22

Safety of [ 767340-03-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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