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[ CAS No. 305834-79-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 305834-79-1
Chemical Structure| 305834-79-1
Structure of 305834-79-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 305834-79-1 ]

CAS No. :305834-79-1 MDL No. :
Formula : C17H17ClN2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :DXVKFBGVVRSOLI-UHFFFAOYSA-N
M.W : 364.78 Pubchem ID :2810830
Synonyms :

Calculated chemistry of [ 305834-79-1 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.35
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 88.61
TPSA : 111.64 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.67
Solubility : 0.0781 mg/ml ; 0.000214 mol/l
Class : Soluble
Log S (Ali) : -4.95
Solubility : 0.00413 mg/ml ; 0.0000113 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.01
Solubility : 0.0355 mg/ml ; 0.0000973 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.17

Safety of [ 305834-79-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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