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[ CAS No. 1431612-23-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1431612-23-5
Chemical Structure| 1431612-23-5
Structure of 1431612-23-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1431612-23-5 ]

CAS No. :1431612-23-5 MDL No. :MFCD26960958
Formula : C33H43N7O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DPJNKUOXBZSZAI-UHFFFAOYSA-N
M.W : 569.74 Pubchem ID :72551585
Synonyms :

Calculated chemistry of [ 1431612-23-5 ]

Physicochemical Properties

Num. heavy atoms : 42
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.45
Num. rotatable bonds : 10
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 177.36
TPSA : 99.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.84
Log Po/w (XLOGP3) : 4.78
Log Po/w (WLOGP) : 4.18
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 5.7
Consensus Log Po/w : 4.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.09
Solubility : 0.000459 mg/ml ; 0.000000806 mol/l
Class : Poorly soluble
Log S (Ali) : -6.59
Solubility : 0.000145 mg/ml ; 0.000000255 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.44
Solubility : 0.000000209 mg/ml ; 0.0000000004 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.55

Safety of [ 1431612-23-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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