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[ CAS No. 391248-11-6 ]

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Chemical Structure| 391248-11-6
Chemical Structure| 391248-11-6
Structure of 391248-11-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 391248-11-6 ]

CAS No. :391248-11-6 MDL No. :MFCD03001741
Formula : C21H21NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :PGHGDSRIILPGMC-UHFFFAOYSA-N
M.W :335.40 g/mol Pubchem ID :2759173
Synonyms :

Calculated chemistry of [ 391248-11-6 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 95.91
TPSA : 55.4 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : 2.99
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 4.04
Log Po/w (MLOGP) : 3.02
Log Po/w (SILICOS-IT) : 3.9
Consensus Log Po/w : 3.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.02
Solubility : 0.0322 mg/ml ; 0.0000961 mol/l
Class : Moderately soluble
Log S (Ali) : -4.13
Solubility : 0.0249 mg/ml ; 0.0000744 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.4
Solubility : 0.000135 mg/ml ; 0.000000402 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.45

Safety of [ 391248-11-6 ]

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