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[ CAS No. 1416354-38-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1416354-38-5
Chemical Structure| 1416354-38-5
Structure of 1416354-38-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1416354-38-5 ]

CAS No. :1416354-38-5 MDL No. :MFCD23135242
Formula : C15H18ClN Boiling Point : -
Linear Structure Formula :- InChI Key :YBRQYYRQXOERRQ-UHFFFAOYSA-N
M.W : 247.76 Pubchem ID :70700280
Synonyms :

Calculated chemistry of [ 1416354-38-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.76
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.63
Log Po/w (WLOGP) : 4.4
Log Po/w (MLOGP) : 4.11
Log Po/w (SILICOS-IT) : 3.55
Consensus Log Po/w : 3.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.68
Solubility : 0.00514 mg/ml ; 0.0000207 mol/l
Class : Moderately soluble
Log S (Ali) : -4.9
Solubility : 0.0031 mg/ml ; 0.0000125 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.38
Solubility : 0.00102 mg/ml ; 0.00000412 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.48

Safety of [ 1416354-38-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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