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[ CAS No. 890764-36-0 ] {[proInfo.proName]}

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Chemical Structure| 890764-36-0
Chemical Structure| 890764-36-0
Structure of 890764-36-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 890764-36-0 ]

CAS No. :890764-36-0 MDL No. :MFCD12546140
Formula : C22H16N4O3 Boiling Point : -
Linear Structure Formula :- InChI Key :KIALCSMRIHRFPL-UHFFFAOYSA-N
M.W : 384.39 Pubchem ID :11610682
Synonyms :

Calculated chemistry of [ 890764-36-0 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 23
Fraction Csp3 : 0.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 112.04
TPSA : 92.74 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 4.55
Log Po/w (WLOGP) : 4.51
Log Po/w (MLOGP) : 3.16
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 3.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.28
Solubility : 0.00201 mg/ml ; 0.00000524 mol/l
Class : Moderately soluble
Log S (Ali) : -6.22
Solubility : 0.000231 mg/ml ; 0.000000602 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.28
Solubility : 0.0000204 mg/ml ; 0.000000053 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.95

Safety of [ 890764-36-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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