(6R,7R)-4-Methoxybenzyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride

Cat. No.: PI113479655

Product Details Other Identifiers Computed Properties

CAS	113479-65-5
Purity	95%
Molecular Formula	C16H18Cl2N2O4S
Molecular Weight	405.30
Molar Refractivity	102.01

Pubchem ID	14032024
InChI Key	LYIIGHOYDRRHAJ-XRZFDKQNSA-N
MDL Number	MFCD00191255

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	6
Topological Polar Surface Area	107.16 Å²
Heavy Atom Count	25
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.38
Log Po/w (iLOGP)	0.0
Log Po/w (XLOGP3)	1.71
Log Po/w (WLOGP)	1.74
Log Po/w (MLOGP)	1.89
Log Po/w (SILICOS-IT)	1.88
Consensus Log Po/w	1.44
GI Absorption	High
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.56 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	4.38

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