(S)-3-(1-Aminoethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one

Cat. No.: PI1350643729

Product Details Other Identifiers Computed Properties

CAS	1350643-72-9
Purity	98%
Molecular Formula	C17H15ClN2O
Molecular Weight	298.77
Molar Refractivity	87.04

Pubchem ID	66607319
InChI Key	MZINZXIFJMLTOK-NSHDSACASA-N
MDL Number	MFCD23166427

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	2
Topological Polar Surface Area	48.02 Å²
Heavy Atom Count	21
Aromatic Heavy Atoms Number	16
Fraction Csp3	0.12
Log Po/w (iLOGP)	2.61
Log Po/w (XLOGP3)	2.97
Log Po/w (WLOGP)	3.34
Log Po/w (MLOGP)	3.47
Log Po/w (SILICOS-IT)	3.54
Consensus Log Po/w	3.19
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	Yes
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.01 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	0.0
Synthetic Accessibility	2.93

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