7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one

Cat. No.: PI160129453

Product Details Other Identifiers Computed Properties

CAS	160129-45-3
Purity	97%
Molecular Formula	C10H10ClNO
Molecular Weight	195.65
Molar Refractivity	56.58

Pubchem ID	22903483
InChI Key	AHESNFIUAHTYGS-UHFFFAOYSA-N
MDL Number	MFCD06738694

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	1.0
Rotatable Bond Count	0
Topological Polar Surface Area	29.1 Å²
Heavy Atom Count	13
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.3
Log Po/w (iLOGP)	1.86
Log Po/w (XLOGP3)	2.37
Log Po/w (WLOGP)	2.16
Log Po/w (MLOGP)	1.91
Log Po/w (SILICOS-IT)	2.96
Consensus Log Po/w	2.25
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.81 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.9

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