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[ CAS No. 77603-42-0 ] {[proInfo.proName]}

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Chemical Structure| 77603-42-0
Chemical Structure| 77603-42-0
Structure of 77603-42-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 77603-42-0 ]

CAS No. :77603-42-0 MDL No. :MFCD00618023
Formula : C15H7N3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :UFMQJYHLIUACCG-UHFFFAOYSA-N
M.W : 293.23 Pubchem ID :478573
Synonyms :
GNF-PF-3777
Chemical Name :8-Nitrotryptanthrin

Calculated chemistry of [ 77603-42-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.59
TPSA : 97.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 0.42
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.142 mg/ml ; 0.000485 mol/l
Class : Soluble
Log S (Ali) : -3.56
Solubility : 0.0816 mg/ml ; 0.000278 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.46
Solubility : 0.0102 mg/ml ; 0.0000347 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.63

Safety of [ 77603-42-0 ]

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