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[ CAS No. 857531-00-1 ] {[proInfo.proName]}

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Chemical Structure| 857531-00-1
Chemical Structure| 857531-00-1
Structure of 857531-00-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 857531-00-1 ]

CAS No. :857531-00-1 MDL No. :MFCD18384971
Formula : C20H20ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :LZMOSYUFVYJEPY-UHFFFAOYSA-N
M.W : 337.85 Pubchem ID :11175137
Synonyms :
Chemical Name :4-(4-(1H-Pyrazol-4-yl)phenyl)-4-(4-chlorophenyl)piperidine

Calculated chemistry of [ 857531-00-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 102.2
TPSA : 40.71 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 4.25
Log Po/w (WLOGP) : 4.02
Log Po/w (MLOGP) : 3.69
Log Po/w (SILICOS-IT) : 5.36
Consensus Log Po/w : 3.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.94
Solubility : 0.00389 mg/ml ; 0.0000115 mol/l
Class : Moderately soluble
Log S (Ali) : -4.82
Solubility : 0.00516 mg/ml ; 0.0000153 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.28
Solubility : 0.00000176 mg/ml ; 0.0000000052 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 857531-00-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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