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[ CAS No. 112529-15-4 ] {[proInfo.proName]}

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Chemical Structure| 112529-15-4
Chemical Structure| 112529-15-4
Structure of 112529-15-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 112529-15-4 ]

CAS No. :112529-15-4 MDL No. :MFCD04975446
Formula : C19H21ClN2O3S Boiling Point : -
Linear Structure Formula :- InChI Key :GHUUBYQTCDQWRA-UHFFFAOYSA-N
M.W : 392.90 Pubchem ID :60560
Synonyms :
AD 4833;U 72107A;Pioglitazone (hydrochloride);U-72107E;Pioglitazone hydrochloride
Chemical Name :5-(4-(2-(5-Ethylpyridin-2-yl)ethoxy)benzyl)thiazolidine-2,4-dione hydrochloride

Calculated chemistry of [ 112529-15-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.32
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 109.13
TPSA : 93.59 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.55
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 2.24
Log Po/w (SILICOS-IT) : 4.28
Consensus Log Po/w : 2.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.02
Solubility : 0.00373 mg/ml ; 0.00000951 mol/l
Class : Moderately soluble
Log S (Ali) : -6.24
Solubility : 0.000227 mg/ml ; 0.000000578 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.78
Solubility : 0.0000646 mg/ml ; 0.000000164 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.53

Safety of [ 112529-15-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:
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