1-Iodo-4-methylbenzene

Cat. No.: PI624317

Product Details Other Identifiers Computed Properties

CAS	624-31-7
Purity	98%
Molecular Formula	C7H7I
Molecular Weight	218.04
Molar Refractivity	44.12

Pubchem ID	12207
InChI Key	UDHAWRUAECEBHC-UHFFFAOYSA-N
MDL Number	MFCD00001059

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	0.0
Rotatable Bond Count	0
Topological Polar Surface Area	0.0 Å²
Heavy Atom Count	8
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.14
Log Po/w (iLOGP)	2.23
Log Po/w (XLOGP3)	3.82
Log Po/w (WLOGP)	2.6
Log Po/w (MLOGP)	3.53
Log Po/w (SILICOS-IT)	3.32
Consensus Log Po/w	3.1
GI Absorption	Low
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-4.92 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	2.0
Synthetic Accessibility	1.58

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