2-Chloro-4-(3-nitrophenoxy)thieno[3,2-d]pyrimidine

Cat. No.: PI1353553077

Product Details Other Identifiers Computed Properties

CAS	1353553-07-7
Purity	97%
Molecular Formula	C12H6ClN3O3S
Molecular Weight	307.71
Molar Refractivity	77.76

Pubchem ID	86682828
InChI Key	NZXIACCHHSKZIA-UHFFFAOYSA-N
MDL Number	MFCD30185158

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	3
Topological Polar Surface Area	109.07 Å²
Heavy Atom Count	20
Aromatic Heavy Atoms Number	15
Fraction Csp3	0.0
Log Po/w (iLOGP)	2.55
Log Po/w (XLOGP3)	3.96
Log Po/w (WLOGP)	4.05
Log Po/w (MLOGP)	2.67
Log Po/w (SILICOS-IT)	2.07
Consensus Log Po/w	3.06
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
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	2.0 alert
Leadlikeness	1.0
Synthetic Accessibility	3.06

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