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[ CAS No. 129-56-6 ] {[proInfo.proName]}

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Chemical Structure| 129-56-6
Chemical Structure| 129-56-6
Structure of 129-56-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 129-56-6 ]

CAS No. :129-56-6 MDL No. :MFCD00022289
Formula : C14H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :ACPOUJIDANTYHO-UHFFFAOYSA-N
M.W : 220.23 Pubchem ID :8515
Synonyms :
NSC 75890;Pyrazolanthrone;1PMV
Chemical Name :Dibenzo[cd,g]indazol-6(2H)-one

Calculated chemistry of [ 129-56-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.56
TPSA : 45.75 ?2

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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 2.67
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 3.79
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.0526 mg/ml ; 0.000239 mol/l
Class : Soluble
Log S (Ali) : -3.34
Solubility : 0.0995 mg/ml ; 0.000452 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.75
Solubility : 0.00039 mg/ml ; 0.00000177 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 129-56-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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