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[ CAS No. 105826-92-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 105826-92-4
Chemical Structure| 105826-92-4
Structure of 105826-92-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 105826-92-4 ]

CAS No. :105826-92-4 MDL No. :MFCD02313825
Formula : C17H21ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XIEGSJAEZIGKSA-KOQCZNHOSA-N
M.W : 320.81 Pubchem ID :656664
Synonyms :
SDZ-ICS-930;Tropisetron (hydrochloride);ICS 205-930;Tropisetron HCl

Calculated chemistry of [ 105826-92-4 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.47
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 92.78
TPSA : 45.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.33
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 2.62
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.66
Solubility : 0.00699 mg/ml ; 0.0000218 mol/l
Class : Moderately soluble
Log S (Ali) : -5.0
Solubility : 0.00324 mg/ml ; 0.0000101 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0369 mg/ml ; 0.000115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.99

Safety of [ 105826-92-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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