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[ CAS No. 2095433-94-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2095433-94-4
Chemical Structure| 2095433-94-4
Structure of 2095433-94-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2095433-94-4 ]

CAS No. :2095433-94-4 MDL No. :N/A
Formula : C31H30Cl3N7O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AJTGQOACYBCREM-QVLKBJGCSA-N
M.W : 638.97 Pubchem ID :129896819
Synonyms :
THZ1 Dihydrochloride;THZ1 2HCl

Calculated chemistry of [ 2095433-94-4 ]

Physicochemical Properties

Num. heavy atoms : 43
Num. arom. heavy atoms : 27
Fraction Csp3 : 0.1
Num. rotatable bonds : 11
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 177.99
TPSA : 115.04 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 6.4
Log Po/w (WLOGP) : 7.55
Log Po/w (MLOGP) : 2.98
Log Po/w (SILICOS-IT) : 4.89
Consensus Log Po/w : 4.37

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.57
Solubility : 0.0000171 mg/ml ; 0.0000000268 mol/l
Class : Poorly soluble
Log S (Ali) : -8.61
Solubility : 0.00000157 mg/ml ; 0.0000000025 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -11.11
Solubility : 0.000000005 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.18

Safety of [ 2095433-94-4 ]

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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