4-(4-Iodo-1H-pyrazol-1-yl)piperidine

Cat. No.: PI1229457946

Product Details Other Identifiers Computed Properties

CAS	1229457-94-6
Purity	95%
Molecular Formula	C8H12IN3
Molecular Weight	277.11
Molar Refractivity	60.04

Pubchem ID	53256681
InChI Key	GYYVRUODGBPRHC-UHFFFAOYSA-N
MDL Number	MFCD16622252

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	1
Topological Polar Surface Area	29.85 Å²
Heavy Atom Count	12
Aromatic Heavy Atoms Number	5
Fraction Csp3	0.62
Log Po/w (iLOGP)	2.12
Log Po/w (XLOGP3)	0.91
Log Po/w (WLOGP)	1.03
Log Po/w (MLOGP)	1.42
Log Po/w (SILICOS-IT)	1.7
Consensus Log Po/w	1.44
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.34 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	1.0 alert
Leadlikeness	0.0
Synthetic Accessibility	2.13

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