Cetylpyridinium chloride monohydrate

Cat. No.: PI6004246

Product Details Other Identifiers Computed Properties

CAS	6004-24-6
Purity	95%
Molecular Formula	C21H40ClNO
Molecular Weight	358.00
Molar Refractivity	111.04

Pubchem ID	22324
InChI Key	NFCRBQADEGXVDL-UHFFFAOYSA-M
MDL Number	MFCD00149977

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	1.0
Rotatable Bond Count	15
Topological Polar Surface Area	13.11 Å²
Heavy Atom Count	24
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.76
Log Po/w (iLOGP)	-1.5
Log Po/w (XLOGP3)	2.06
Log Po/w (WLOGP)	3.4
Log Po/w (MLOGP)	4.17
Log Po/w (SILICOS-IT)	6.68
Consensus Log Po/w	2.96
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.02 cm/s
Lipinski	1.0
Ghose	None
Veber	1.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	2.0
Synthetic Accessibility	2.47

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