(R)-4-((7-Ethyl-8-isopropyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)amino)-3-methoxybenzoic acid

Cat. No.: PI1333493132

Product Details Other Identifiers Computed Properties

CAS	1333493-13-2
Purity	95%
Molecular Formula	C20H25N5O4
Molecular Weight	399.44
Molar Refractivity	116.62

Pubchem ID	68242571
InChI Key	QNLSHJVWZNHSED-CQSZACIVSA-N
MDL Number	MFCD22565663

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	6.0
Rotatable Bond Count	6
Topological Polar Surface Area	107.89 Å²
Heavy Atom Count	29
Aromatic Heavy Atoms Number	12
Fraction Csp3	0.4
Log Po/w (iLOGP)	3.1
Log Po/w (XLOGP3)	2.92
Log Po/w (WLOGP)	2.14
Log Po/w (MLOGP)	0.1
Log Po/w (SILICOS-IT)	1.2
Consensus Log Po/w	1.89
GI Absorption	High
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.66 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.56
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	3.8

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