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[ CAS No. 1391401-37-8 ] {[proInfo.proName]}

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Chemical Structure| 1391401-37-8
Chemical Structure| 1391401-37-8
Structure of 1391401-37-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1391401-37-8 ]

CAS No. :1391401-37-8 MDL No. :MFCD12757227
Formula : C10H13ClF3NO Boiling Point : -
Linear Structure Formula :- InChI Key :DWKXJMLQLSYEPD-SBSPUUFOSA-N
M.W : 255.66 Pubchem ID :145708356
Synonyms :

Calculated chemistry of [ 1391401-37-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.38
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.69
Log Po/w (WLOGP) : 4.73
Log Po/w (MLOGP) : 2.54
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.0441 mg/ml ; 0.000172 mol/l
Class : Soluble
Log S (Ali) : -4.12
Solubility : 0.0194 mg/ml ; 0.0000758 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0785 mg/ml ; 0.000307 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 1391401-37-8 ]

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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