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[ CAS No. 1801787-56-3 ] {[proInfo.proName]}

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Chemical Structure| 1801787-56-3
Chemical Structure| 1801787-56-3
Structure of 1801787-56-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1801787-56-3 ]

CAS No. :1801787-56-3 MDL No. :MFCD28411621
Formula : C29H32F3N5O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DJOVLOYCGXNVPI-UHFFFAOYSA-N
M.W : 555.59 Pubchem ID :91623360
Synonyms :

Calculated chemistry of [ 1801787-56-3 ]

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.38
Num. rotatable bonds : 8
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 157.95
TPSA : 80.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.0
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 3.56
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 4.64
Consensus Log Po/w : 3.4

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.0181 mg/ml ; 0.0000325 mol/l
Class : Moderately soluble
Log S (Ali) : -3.55
Solubility : 0.155 mg/ml ; 0.000279 mol/l
Class : Soluble
Log S (SILICOS-IT) : -8.37
Solubility : 0.00000238 mg/ml ; 0.0000000043 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.95

Safety of [ 1801787-56-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H315 Packing Group:N/A
GHS Pictogram:
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