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[ CAS No. 17692-31-8 ] {[proInfo.proName]}

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Chemical Structure| 17692-31-8
Chemical Structure| 17692-31-8
Structure of 17692-31-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17692-31-8 ]

CAS No. :17692-31-8 MDL No. :MFCD00079124
Formula : C13H20N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PTVWPYVOOKLBCG-UHFFFAOYSA-N
M.W : 236.31 Pubchem ID :3169
Synonyms :
Chemical Name :3-(4-Phenylpiperazin-1-yl)propane-1,2-diol

Calculated chemistry of [ 17692-31-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 74.64
TPSA : 46.94 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 0.55
Log Po/w (WLOGP) : -0.6
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : 0.79
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 5.3 mg/ml ; 0.0224 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 18.4 mg/ml ; 0.078 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.89
Solubility : 3.02 mg/ml ; 0.0128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 17692-31-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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