tert-Butyl (4-fluoro-2-methoxy-5-nitrophenyl)carbamate

Cat. No.: PI1802924135

Product Details Other Identifiers Computed Properties

CAS	1802924-13-5
Purity	98%
Molecular Formula	C12H15FN2O5
Molecular Weight	286.26
Molar Refractivity	71.96

Pubchem ID	118351747
InChI Key	KPUXYKMAEDAWET-UHFFFAOYSA-N
MDL Number	MFCD31567529

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	6.0
Rotatable Bond Count	6
Topological Polar Surface Area	93.38 Å²
Heavy Atom Count	20
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.42
Log Po/w (iLOGP)	2.53
Log Po/w (XLOGP3)	2.39
Log Po/w (WLOGP)	3.32
Log Po/w (MLOGP)	1.5
Log Po/w (SILICOS-IT)	0.1
Consensus Log Po/w	1.97
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.35 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	0.0
Synthetic Accessibility	2.92

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