N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine

Cat. No.: PI1421372942

Product Details Other Identifiers Computed Properties

CAS	1421372-94-2
Purity	95%
Molecular Formula	C20H16FN5O3
Molecular Weight	393.37
Molar Refractivity	109.04

Pubchem ID	71239058
InChI Key	SZTYQQYYIMVETL-UHFFFAOYSA-N
MDL Number	MFCD28167946

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	6.0
Rotatable Bond Count	5
Topological Polar Surface Area	97.79 Å²
Heavy Atom Count	29
Aromatic Heavy Atoms Number	21
Fraction Csp3	0.1
Log Po/w (iLOGP)	2.9
Log Po/w (XLOGP3)	3.72
Log Po/w (WLOGP)	4.86
Log Po/w (MLOGP)	1.87
Log Po/w (SILICOS-IT)	1.44
Consensus Log Po/w	2.96
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-6.06 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	2.0 alert
Leadlikeness	2.0
Synthetic Accessibility	3.06

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