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[ CAS No. 1305320-63-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1305320-63-1
Chemical Structure| 1305320-63-1
Structure of 1305320-63-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1305320-63-1 ]

CAS No. :1305320-63-1 MDL No. :MFCD18911741
Formula : C26H32Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KKJDHOMITBURAP-UHFFFAOYSA-N
M.W : 475.45 Pubchem ID :71432808
Synonyms :

Calculated chemistry of [ 1305320-63-1 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.42
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 142.52
TPSA : 43.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.94
Log Po/w (WLOGP) : 5.86
Log Po/w (MLOGP) : 4.87
Log Po/w (SILICOS-IT) : 5.21
Consensus Log Po/w : 3.98

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.22
Solubility : 0.00288 mg/ml ; 0.00000606 mol/l
Class : Moderately soluble
Log S (Ali) : -4.56
Solubility : 0.0131 mg/ml ; 0.0000276 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.38
Solubility : 0.00002 mg/ml ; 0.000000042 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.54

Safety of [ 1305320-63-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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