4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)aniline

Cat. No.: PI694499268

Product Details Other Identifiers Computed Properties

CAS	694499-26-8
Purity	98%
Molecular Formula	C13H18F3N3
Molecular Weight	273.30
Molar Refractivity	76.36

Pubchem ID	46838908
InChI Key	ZMWAZMYBMAAMAW-UHFFFAOYSA-N
MDL Number	MFCD09909924

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	3
Topological Polar Surface Area	32.5 Å²
Heavy Atom Count	19
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.54
Log Po/w (iLOGP)	2.47
Log Po/w (XLOGP3)	1.77
Log Po/w (WLOGP)	2.28
Log Po/w (MLOGP)	2.06
Log Po/w (SILICOS-IT)	2.13
Consensus Log Po/w	2.14
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.71 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	0.0
Synthetic Accessibility	1.92

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