2-(5-Bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene

Cat. No.: PI1030825207

Product Details Other Identifiers Computed Properties

CAS	1030825-20-7
Purity	98%
Molecular Formula	C18H14BrFS
Molecular Weight	361.27
Molar Refractivity	91.83

Pubchem ID	46930432
InChI Key	VLRIERSBZHUCOW-UHFFFAOYSA-N
MDL Number	MFCD21496340

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	1.0
Rotatable Bond Count	3
Topological Polar Surface Area	28.24 Å²
Heavy Atom Count	21
Aromatic Heavy Atoms Number	17
Fraction Csp3	0.11
Log Po/w (iLOGP)	3.81
Log Po/w (XLOGP3)	6.38
Log Po/w (WLOGP)	6.64
Log Po/w (MLOGP)	5.81
Log Po/w (SILICOS-IT)	7.68
Consensus Log Po/w	6.06
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-3.97 cm/s
Lipinski	1.0
Ghose	None
Veber	0.0
Egan	1.0
Muegge	2.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	2.0
Synthetic Accessibility	2.93

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