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Product Details of [ 1736-88-5 ]

CAS No. :1736-88-5 MDL No. :MFCD28049404
Formula : C8H8FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VUOPPDPBZDVFHW-UHFFFAOYSA-N
M.W : 169.15 Pubchem ID :23234438
Synonyms :

Calculated chemistry of [ 1736-88-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.15
TPSA : 45.82 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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 2.58
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.77
Log Po/w (SILICOS-IT) : 1.0
Consensus Log Po/w : 2.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.257 mg/ml ; 0.00152 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.109 mg/ml ; 0.000645 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.253 mg/ml ; 0.00149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 1736-88-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:
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Technical Information

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