Bay 41-4109 racemate

Cat. No.: PI298708799

Product Details Other Identifiers Computed Properties

CAS	298708-79-9
Synonyms	Methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
Purity	98%
Molecular Formula	C18H13ClF3N3O2
Molecular Weight	395.76
Molar Refractivity	99.84

Pubchem ID	9865484
InChI Key	FVNJBPMQWSIGJK-UHFFFAOYSA-N
MDL Number	MFCD30729326

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	7.0
Rotatable Bond Count	4
Topological Polar Surface Area	63.58 Å²
Heavy Atom Count	27
Aromatic Heavy Atoms Number	12
Fraction Csp3	0.17
Log Po/w (iLOGP)	3.01
Log Po/w (XLOGP3)	3.11
Log Po/w (WLOGP)	3.87
Log Po/w (MLOGP)	3.75
Log Po/w (SILICOS-IT)	5.27
Consensus Log Po/w	3.8
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-6.51 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	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	4.14

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