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[ CAS No. 190779-64-7 ] {[proInfo.proName]}

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Chemical Structure| 190779-64-7
Chemical Structure| 190779-64-7
Structure of 190779-64-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 190779-64-7 ]

CAS No. :190779-64-7 MDL No. :MFCD15144745
Formula : C15H30Cl3N3 Boiling Point : -
Linear Structure Formula :- InChI Key :ANVPKDSNTWAVCX-UHFFFAOYSA-N
M.W : 358.78 Pubchem ID :71310676
Synonyms :

Calculated chemistry of [ 190779-64-7 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.6
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 99.68
TPSA : 78.06 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 : Yes
Log Kp (skin permeation) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 3.7
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.95
Solubility : 0.04 mg/ml ; 0.000112 mol/l
Class : Soluble
Log S (Ali) : -4.6
Solubility : 0.00892 mg/ml ; 0.0000249 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.92
Solubility : 0.00435 mg/ml ; 0.0000121 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 190779-64-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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