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[ CAS No. 950912-80-8 ] {[proInfo.proName]}

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Chemical Structure| 950912-80-8
Chemical Structure| 950912-80-8
Structure of 950912-80-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 950912-80-8 ]

CAS No. :950912-80-8 MDL No. :MFCD12828759
Formula : C19H22Cl2FN5 Boiling Point : -
Linear Structure Formula :- InChI Key :PSNKGVAXBSAHCH-UHFFFAOYSA-N
M.W : 410.32 Pubchem ID :51049607
Synonyms :
PF-670462;PF-670462 dihydrochloride;PF-670462 (hydrochloride)

Calculated chemistry of [ 950912-80-8 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.32
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 110.16
TPSA : 69.62 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.72
Log Po/w (WLOGP) : 6.27
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 3.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.63
Solubility : 0.000972 mg/ml ; 0.00000237 mol/l
Class : Moderately soluble
Log S (Ali) : -5.91
Solubility : 0.000503 mg/ml ; 0.00000123 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.03
Solubility : 0.000387 mg/ml ; 0.000000944 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.22

Safety of [ 950912-80-8 ]

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:
Same Skeleton Products
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