1-Chloroethyl (4-nitrophenyl) carbonate

Cat. No.: PI101623692

Product Details Other Identifiers Computed Properties

CAS	101623-69-2
Purity	97%
Molecular Formula	C9H8ClNO5
Molecular Weight	245.62
Molar Refractivity	57.84

Pubchem ID	10538354
InChI Key	DXVQFTPXVZUWIF-UHFFFAOYSA-N
MDL Number	MFCD19441847

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	5
Topological Polar Surface Area	81.35 Å²
Heavy Atom Count	16
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.22
Log Po/w (iLOGP)	1.78
Log Po/w (XLOGP3)	3.02
Log Po/w (WLOGP)	2.7
Log Po/w (MLOGP)	1.05
Log Po/w (SILICOS-IT)	-0.16
Consensus Log Po/w	1.68
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.65 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	4.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.8

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