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[ CAS No. 90940-54-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 90940-54-8
Chemical Structure| 90940-54-8
Structure of 90940-54-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 90940-54-8 ]

CAS No. :90940-54-8 MDL No. :MFCD03095466
Formula : C12H18ClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PTFKZMFFSIYCOV-RFVHGSKJSA-N
M.W : 243.73 Pubchem ID :12935373
Synonyms :
Chemical Name :D-Homophenylalanine ethyl ester hydrochloride

Calculated chemistry of [ 90940-54-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.4
TPSA : 52.32 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 2.31
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.343 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.118 mg/ml ; 0.000482 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.101 mg/ml ; 0.000413 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 90940-54-8 ]

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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