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[ CAS No. 939981-39-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 939981-39-2
Chemical Structure| 939981-39-2
Structure of 939981-39-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 939981-39-2 ]

CAS No. :939981-39-2 MDL No. :MFCD18206914
Formula : C38H48Cl2N4O4S Boiling Point : -
Linear Structure Formula :- InChI Key :QBGKPEROWUKSBK-QPPIDDCLSA-N
M.W : 727.78 Pubchem ID :57406853
Synonyms :
RO5045337
Chemical Name :((4S,5R)-2-(4-(tert-Butyl)-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl)(4-(3-(methylsulfonyl)propyl)piperazin-1-yl)methanone

Calculated chemistry of [ 939981-39-2 ]

Physicochemical Properties

Num. heavy atoms : 49
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.47
Num. rotatable bonds : 12
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 216.0
TPSA : 90.9 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.09
Log Po/w (XLOGP3) : 7.27
Log Po/w (WLOGP) : 7.1
Log Po/w (MLOGP) : 5.36
Log Po/w (SILICOS-IT) : 7.97
Consensus Log Po/w : 6.56

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -8.41
Solubility : 0.00000282 mg/ml ; 0.0000000039 mol/l
Class : Poorly soluble
Log S (Ali) : -9.0
Solubility : 0.000000721 mg/ml ; 0.000000001 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -12.13
Solubility : 0.0000000005 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 6.32

Safety of [ 939981-39-2 ]

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:

Application In Synthesis of [ 939981-39-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 939981-39-2 ]

[ 939981-39-2 ] Synthesis Path-Downstream   1~3

  • 2
  • [ 1313703-90-0 ]
  • [ 939981-39-2 ]
  • [ 1313611-27-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane; toluene / 0.5 h / 0 °C 2: triethylamine / dichloromethane / 7 h / 0 °C
  • 3
  • [ 939983-66-1 ]
  • [ CAS Unavailable ]
  • [ 939981-39-2 ]
  • [ 1313611-27-6 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 0℃; for 7h; Overall yield = 61 mg;
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