(S)-Benzyl 2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride

Cat. No.: PI1194550598

Product Details Other Identifiers Computed Properties

CAS	1194550-59-8
Synonyms	(S)-Benzyl 2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride
Purity	97%
Molecular Formula	C17H20ClNO4S
Molecular Weight	369.86
Molar Refractivity	94.37

Pubchem ID	44514642
InChI Key	QMFDSGLDMSBMLX-NTISSMGPSA-N
MDL Number	MFCD29919305

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	7
Topological Polar Surface Area	94.84 Å²
Heavy Atom Count	24
Aromatic Heavy Atoms Number	12
Fraction Csp3	0.24
Log Po/w (iLOGP)	0.0
Log Po/w (XLOGP3)	2.25
Log Po/w (WLOGP)	3.43
Log Po/w (MLOGP)	2.5
Log Po/w (SILICOS-IT)	2.35
Consensus Log Po/w	2.11
GI Absorption	High
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-6.96 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	3.14

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