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[ CAS No. 48208-26-0 ] {[proInfo.proName]}

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Chemical Structure| 48208-26-0
Chemical Structure| 48208-26-0
Structure of 48208-26-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 48208-26-0 ]

CAS No. :48208-26-0 MDL No. :MFCD08705332
Formula : C19H14N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :HPTXLHAHLXOAKV-INIZCTEOSA-N
M.W : 334.33 Pubchem ID :702558
Synonyms :
N-Phthalyl-L-tryptophan

Calculated chemistry of [ 48208-26-0 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.11
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 94.45
TPSA : 90.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.08
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0612 mg/ml ; 0.000183 mol/l
Class : Soluble
Log S (Ali) : -4.16
Solubility : 0.0232 mg/ml ; 0.0000693 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.26
Solubility : 0.00182 mg/ml ; 0.00000546 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.68

Safety of [ 48208-26-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
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