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[ CAS No. 129938-20-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 129938-20-1
Chemical Structure| 129938-20-1
Structure of 129938-20-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 129938-20-1 ]

CAS No. :129938-20-1 MDL No. :MFCD08272809
Formula : C21H24ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :IHWDIQRWYNMKFM-BDQAORGHSA-N
M.W : 341.87 Pubchem ID :71352
Synonyms :
LY-21448 HCl
Chemical Name :(S)-N,N-Dimethyl-3-(naphthalen-1-yloxy)-1-phenylpropan-1-amine hydrochloride

Calculated chemistry of [ 129938-20-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.24
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 104.02
TPSA : 12.47 ?2

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) : -3.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 6.37
Log Po/w (WLOGP) : 5.39
Log Po/w (MLOGP) : 4.37
Log Po/w (SILICOS-IT) : 4.55
Consensus Log Po/w : 4.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.07
Solubility : 0.000291 mg/ml ; 0.000000851 mol/l
Class : Poorly soluble
Log S (Ali) : -6.42
Solubility : 0.000129 mg/ml ; 0.000000377 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.29
Solubility : 0.0000177 mg/ml ; 0.0000000518 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 129938-20-1 ]

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