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[ CAS No. 393514-24-4 ] {[proInfo.proName]}

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Chemical Structure| 393514-24-4
Chemical Structure| 393514-24-4
Structure of 393514-24-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 393514-24-4 ]

CAS No. :393514-24-4 MDL No. :MFCD08690556
Formula : C20H25ClN4O Boiling Point : -
Linear Structure Formula :- InChI Key :ROGUAPYLUCHQGK-UHFFFAOYSA-N
M.W : 372.89 Pubchem ID :9929425
Synonyms :
Chemical Name :N-(4-(tert-Butyl)phenyl)-4-(3-chloropyridin-2-yl)piperazine-1-carboxamide

Calculated chemistry of [ 393514-24-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.4
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 114.19
TPSA : 48.47 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.62
Log Po/w (XLOGP3) : 4.27
Log Po/w (WLOGP) : 3.43
Log Po/w (MLOGP) : 3.48
Log Po/w (SILICOS-IT) : 3.06
Consensus Log Po/w : 3.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.85
Solubility : 0.00522 mg/ml ; 0.000014 mol/l
Class : Moderately soluble
Log S (Ali) : -5.0
Solubility : 0.00373 mg/ml ; 0.00001 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.09
Solubility : 0.0003 mg/ml ; 0.000000805 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.95

Safety of [ 393514-24-4 ]

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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