4-Chloro-3-nitroanisole

Cat. No.: PI10298803

Product Details Other Identifiers Computed Properties

CAS	10298-80-3
Purity	98%
Molecular Formula	C7H6ClNO3
Molecular Weight	187.58
Molar Refractivity	46.77

Pubchem ID	25140
InChI Key	HISHUMDTGXICEZ-UHFFFAOYSA-N
MDL Number	MFCD00007077

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	2
Topological Polar Surface Area	55.05 Å²
Heavy Atom Count	12
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.14
Log Po/w (iLOGP)	1.67
Log Po/w (XLOGP3)	2.43
Log Po/w (WLOGP)	2.26
Log Po/w (MLOGP)	1.21
Log Po/w (SILICOS-IT)	0.32
Consensus Log Po/w	1.58
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.72 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	2.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.0

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