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[ CAS No. 1339874-93-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1339874-93-9
Chemical Structure| 1339874-93-9
Chemical Structure| 1339874-93-9
Structure of 1339874-93-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1339874-93-9 ]

CAS No. :1339874-93-9 MDL No. :MFCD19598718
Formula : C9H12FN Boiling Point : -
Linear Structure Formula :- InChI Key :FMMUTMKYMXTICX-UHFFFAOYSA-N
M.W : 153.20 Pubchem ID :18977633
Synonyms :

Calculated chemistry of [ 1339874-93-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.38
TPSA : 26.02 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) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.317 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 0.335 mg/ml ; 0.00218 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.115 mg/ml ; 0.000752 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 1339874-93-9 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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