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[ CAS No. 1213669-31-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1213669-31-8
Chemical Structure| 1213669-31-8
Chemical Structure| 1213669-31-8
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Product Details of [ 1213669-31-8 ]

CAS No. :1213669-31-8 MDL No. :MFCD09825108
Formula : C9H11FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :HMSQFFINRZJSLM-QMMMGPOBSA-N
M.W : 166.20 Pubchem ID :55277524
Synonyms :

Calculated chemistry of [ 1213669-31-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.18
TPSA : 24.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 1.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.73
Solubility : 3.1 mg/ml ; 0.0187 mol/l
Class : Very soluble
Log S (Ali) : -0.99
Solubility : 17.1 mg/ml ; 0.103 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0988 mg/ml ; 0.000594 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 1213669-31-8 ]

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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