5-(Chloromethyl)-2,2-difluorobenzo[d][1,3]dioxole

Name: 5-(Chloromethyl)-2,2-difluorobenzo[d][1,3]dioxole
SKU: PI476473979
Rating: 5 (1 reviews)

Cat. No.: PI476473979

Product Details Other Identifiers Computed Properties

CAS	476473-97-9
Purity	95%
Molecular Formula	C8H5ClF2O2
Molecular Weight	206.57
Molar Refractivity	42.41

Pubchem ID	21992809
InChI Key	TWIROCHBZRSMEC-UHFFFAOYSA-N
MDL Number	MFCD13189999

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	4.0
Rotatable Bond Count	1
Topological Polar Surface Area	18.46 Å²
Heavy Atom Count	13
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.25
Log Po/w (iLOGP)	2.3
Log Po/w (XLOGP3)	3.09
Log Po/w (WLOGP)	3.44
Log Po/w (MLOGP)	2.11
Log Po/w (SILICOS-IT)	3.23
Consensus Log Po/w	2.84
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.37 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	1.0
Synthetic Accessibility	2.24

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