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[ CAS No. 900305-37-5 ] {[proInfo.proName]}

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Chemical Structure| 900305-37-5
Chemical Structure| 900305-37-5
Structure of 900305-37-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 900305-37-5 ]

CAS No. :900305-37-5 MDL No. :MFCD14744412
Formula : C21H24N4O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QCIJLRJBZDBVDB-UHFFFAOYSA-N
M.W : 380.44 Pubchem ID :40642506
Synonyms :
Chemical Name :N-(1,3-Dimethyl-2-oxo-6-(pyrrolidin-1-yl)-2,3-dihydro-1H-benzo[d]imidazol-5-yl)-2-methoxybenzamide

Calculated chemistry of [ 900305-37-5 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 114.07
TPSA : 68.5 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.54
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 2.05
Consensus Log Po/w : 2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.75
Solubility : 0.0683 mg/ml ; 0.00018 mol/l
Class : Soluble
Log S (Ali) : -3.43
Solubility : 0.142 mg/ml ; 0.000373 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.97
Solubility : 0.00407 mg/ml ; 0.0000107 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 900305-37-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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