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[ CAS No. 172152-36-2 ] {[proInfo.proName]}

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Chemical Structure| 172152-36-2
Chemical Structure| 172152-36-2
Structure of 172152-36-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 172152-36-2 ]

CAS No. :172152-36-2 MDL No. :MFCD00942538
Formula : C19H18N4O2S Boiling Point : -
Linear Structure Formula :- InChI Key :HRRXCXABAPSOCP-UHFFFAOYSA-N
M.W : 366.44 Pubchem ID :214351
Synonyms :
IY-81149;(R,S)-Ilaprazole;trade name Noltec.

Calculated chemistry of [ 172152-36-2 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.16
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 101.57
TPSA : 92.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 4.09
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.79
Solubility : 0.0589 mg/ml ; 0.000161 mol/l
Class : Soluble
Log S (Ali) : -3.86
Solubility : 0.0506 mg/ml ; 0.000138 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.84
Solubility : 0.0000525 mg/ml ; 0.000000143 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.61

Safety of [ 172152-36-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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