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[ CAS No. 1094614-85-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1094614-85-3
Chemical Structure| 1094614-85-3
Structure of 1094614-85-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1094614-85-3 ]

CAS No. :1094614-85-3 MDL No. :MFCD18074528
Formula : C27H28N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZGXOBLVQIVXKEB-UHFFFAOYSA-N
M.W : 440.54 Pubchem ID :135659062
Synonyms :
BIX 02189

Calculated chemistry of [ 1094614-85-3 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.19
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 136.34
TPSA : 64.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.22
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 3.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.74
Solubility : 0.00807 mg/ml ; 0.0000183 mol/l
Class : Moderately soluble
Log S (Ali) : -4.57
Solubility : 0.0118 mg/ml ; 0.0000268 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.46
Solubility : 0.00000151 mg/ml ; 0.0000000034 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.8

Safety of [ 1094614-85-3 ]

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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