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[ CAS No. 170941-79-4 ] {[proInfo.proName]}

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Chemical Structure| 170941-79-4
Chemical Structure| 170941-79-4
Structure of 170941-79-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 170941-79-4 ]

CAS No. :170941-79-4 MDL No. :MFCD00190881
Formula : C21H21N3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :YUYBSGRVYRPYLB-UHFFFAOYSA-N
M.W : 411.41 Pubchem ID :7019071
Synonyms :

Calculated chemistry of [ 170941-79-4 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.24
Num. rotatable bonds : 12
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 105.6
TPSA : 133.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.18

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.75 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (Ali) : -3.75
Solubility : 0.0728 mg/ml ; 0.000177 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.6
Solubility : 0.00103 mg/ml ; 0.00000249 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.73

Safety of [ 170941-79-4 ]

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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