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[ CAS No. 1628208-23-0 ] {[proInfo.proName]}

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Chemical Structure| 1628208-23-0
Chemical Structure| 1628208-23-0
Structure of 1628208-23-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1628208-23-0 ]

CAS No. :1628208-23-0 MDL No. :
Formula : C16H14N4O Boiling Point : -
Linear Structure Formula :- InChI Key :VGXRQCOVGLGFIM-UHFFFAOYSA-N
M.W : 278.31 Pubchem ID :78426698
Synonyms :

Calculated chemistry of [ 1628208-23-0 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.19
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 80.54
TPSA : 73.95 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 2.68
Log Po/w (MLOGP) : 2.23
Log Po/w (SILICOS-IT) : 3.07
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) : -3.73
Solubility : 0.0523 mg/ml ; 0.000188 mol/l
Class : Soluble
Log S (Ali) : -4.01
Solubility : 0.0272 mg/ml ; 0.0000978 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.04
Solubility : 0.00251 mg/ml ; 0.00000902 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.74

Safety of [ 1628208-23-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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