B-Raf IN 11

Cat. No.: PI918504275

Product Details Other Identifiers Computed Properties

CAS	918504-27-5
Synonyms	N-(3-(5-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide
Purity	98%
Molecular Formula	C17H14BrF2N3O3S
Molecular Weight	458.28
Molar Refractivity	101.47

Pubchem ID	11984556
InChI Key	TVFGCDQPUZGXMQ-UHFFFAOYSA-N
MDL Number	MFCD18207768

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	6.0
Rotatable Bond Count	6
Topological Polar Surface Area	100.3 Å²
Heavy Atom Count	27
Aromatic Heavy Atoms Number	15
Fraction Csp3	0.18
Log Po/w (iLOGP)	2.32
Log Po/w (XLOGP3)	3.41
Log Po/w (WLOGP)	5.72
Log Po/w (MLOGP)	2.16
Log Po/w (SILICOS-IT)	4.24
Consensus Log Po/w	3.57
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-6.67 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	2.92

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