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[ CAS No. 875468-81-8 ] {[proInfo.proName]}

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Chemical Structure| 875468-81-8
Chemical Structure| 875468-81-8
Structure of 875468-81-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 875468-81-8 ]

CAS No. :875468-81-8 MDL No. :MFCD12913332
Formula : C12H8FN3 Boiling Point : -
Linear Structure Formula :- InChI Key :AUSVDSQFCRIAEX-UHFFFAOYSA-N
M.W : 213.21 Pubchem ID :11665659
Synonyms :

Calculated chemistry of [ 875468-81-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.28
TPSA : 41.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 3.18
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.138 mg/ml ; 0.000648 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.399 mg/ml ; 0.00187 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.34
Solubility : 0.00097 mg/ml ; 0.00000455 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 875468-81-8 ]

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