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Product Details of [ 162359-56-0 ]

CAS No. :162359-56-0 MDL No. :MFCD00939512
Formula : C19H34ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SWZTYAVBMYWFGS-UHFFFAOYSA-N
M.W : 343.93 Pubchem ID :107969
Synonyms :
FTY720;Fingolimod (hydrochloride);Fingolimod HCl
Chemical Name :2-Amino-2-(4-octylphenethyl)propane-1,3-diol hydrochloride

Calculated chemistry of [ 162359-56-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.68
Num. rotatable bonds : 12
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 101.28
TPSA : 66.48 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.96
Log Po/w (WLOGP) : 4.01
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 4.62
Consensus Log Po/w : 3.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.5
Solubility : 0.0109 mg/ml ; 0.0000318 mol/l
Class : Moderately soluble
Log S (Ali) : -6.09
Solubility : 0.000277 mg/ml ; 0.000000805 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.76
Solubility : 0.000595 mg/ml ; 0.00000173 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.38

Safety of [ 162359-56-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P202-P201-P264-P280-P308+P313-P301+P312+P330-P405 UN#:N/A
Hazard Statements:H302-H361 Packing Group:N/A
GHS Pictogram:
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