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[ CAS No. 1173111-67-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1173111-67-5
Chemical Structure| 1173111-67-5
Structure of 1173111-67-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1173111-67-5 ]

CAS No. :1173111-67-5 MDL No. :MFCD29924735
Formula : C26H34F3N5O7S Boiling Point : -
Linear Structure Formula :- InChI Key :NVGFSTMGRRADRG-UHFFFAOYSA-N
M.W : 617.64 Pubchem ID :44195570
Synonyms :
Chemical Name :trans-4-((2-Carbamoyl-5-(6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)phenyl)amino)cyclohexyl glycinate methanesulfonate

Calculated chemistry of [ 1173111-67-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 42
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.54
Num. rotatable bonds : 8
Num. H-bond acceptors : 12.0
Num. H-bond donors : 4.0
Molar Refractivity : 146.16
TPSA : 205.08 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.91
Log Po/w (XLOGP3) : 0.34
Log Po/w (WLOGP) : 4.92
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.11

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.174 mg/ml ; 0.000282 mol/l
Class : Soluble
Log S (Ali) : -4.21
Solubility : 0.038 mg/ml ; 0.0000616 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.95
Solubility : 0.000687 mg/ml ; 0.00000111 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.24

Safety of [ 1173111-67-5 ]

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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