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[ CAS No. 175865-59-5 ] {[proInfo.proName]}

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Chemical Structure| 175865-59-5
Chemical Structure| 175865-59-5
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Product Details of [ 175865-59-5 ]

CAS No. :175865-59-5 MDL No. :MFCD08460118
Formula : C14H23ClN6O5 Boiling Point : -
Linear Structure Formula :- InChI Key :ZORWARFPXPVJLW-MTFPJWTKSA-N
M.W : 390.82 Pubchem ID :135413534
Synonyms :
Chemical Name :(2S)-2-((2-Amino-6-oxo-1H-purin-9(6H)-yl)methoxy)-3-hydroxypropyl 2-amino-3-methylbutanoate hydrochloride

Calculated chemistry of [ 175865-59-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.57
Num. rotatable bonds : 9
Num. H-bond acceptors : 8.0
Num. H-bond donors : 4.0
Molar Refractivity : 95.48
TPSA : 171.37 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.17
Log Po/w (WLOGP) : -0.78
Log Po/w (MLOGP) : -1.02
Log Po/w (SILICOS-IT) : -0.6
Consensus Log Po/w : -0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 3.63 mg/ml ; 0.00928 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.184 mg/ml ; 0.000472 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.48
Solubility : 13.0 mg/ml ; 0.0333 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.05

Safety of [ 175865-59-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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[ 175865-59-5 ]

Chemical Structure| 175865-60-8

A814512[ 175865-60-8 ]

2-((2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy)-3-hydroxypropyl L-valinate

Reason: Free-salt

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