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[ CAS No. 40311-13-5 ] {[proInfo.proName]}

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Chemical Structure| 40311-13-5
Chemical Structure| 40311-13-5
Structure of 40311-13-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 40311-13-5 ]

CAS No. :40311-13-5 MDL No. :MFCD09027714
Formula : C9H8FN Boiling Point : -
Linear Structure Formula :- InChI Key :DQDVUUGKFGUZCF-UHFFFAOYSA-N
M.W : 149.17 Pubchem ID :9942185
Synonyms :

Calculated chemistry of [ 40311-13-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.22
TPSA : 15.79 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) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 3.04
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 3.41
Consensus Log Po/w : 2.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.157 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.441 mg/ml ; 0.00296 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0175 mg/ml ; 0.000117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 40311-13-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:
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