2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Cat. No.: PI132813140

Product Details Other Identifiers Computed Properties

CAS	132813-14-0
Purity	98%
Molecular Formula	C17H17ClFN
Molecular Weight	289.77
Molar Refractivity	81.69

Pubchem ID	15020629
InChI Key	PWYYKWZKLRXRSM-UHFFFAOYSA-N
MDL Number	MFCD09955376

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	1
Topological Polar Surface Area	12.89 Å²
Heavy Atom Count	20
Aromatic Heavy Atoms Number	12
Fraction Csp3	0.35
Log Po/w (iLOGP)	3.32
Log Po/w (XLOGP3)	5.85
Log Po/w (WLOGP)	5.62
Log Po/w (MLOGP)	4.59
Log Po/w (SILICOS-IT)	5.86
Consensus Log Po/w	5.05
GI Absorption	High
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-3.91 cm/s
Lipinski	1.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	2.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.75

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