(S)-Benzyl (1-oxo-3-phenylpropan-2-yl)carbamate

Cat. No.: PI59830603

Product Details Other Identifiers Computed Properties

CAS	59830-60-3
Purity	95%
Molecular Formula	C17H17NO3
Linear Formula	C6H5CH2OCONHCH(CH2C6H5)CHO
Molecular Weight	283.32
Molar Refractivity	79.8

Pubchem ID	7021150
InChI Key	HZDPJHOWPIVWMR-INIZCTEOSA-N
MDL Number	MFCD00798796

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	8
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	21
Aromatic Heavy Atoms Number	12
Fraction Csp3	0.18
Log Po/w (iLOGP)	2.52
Log Po/w (XLOGP3)	2.96
Log Po/w (WLOGP)	2.57
Log Po/w (MLOGP)	2.49
Log Po/w (SILICOS-IT)	3.14
Consensus Log Po/w	2.74
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.93 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	1.0
Synthetic Accessibility	2.77

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