N-Benzyl-2-chloro-9H-purin-6-amine

Cat. No.: PI39639479

Product Details Other Identifiers Computed Properties

CAS	39639-47-9
Purity	95%
Molecular Formula	C12H10ClN5
Molecular Weight	259.69
Molar Refractivity	70.49

Pubchem ID	10777711
InChI Key	IJKBYBPPNNHJSF-UHFFFAOYSA-N
MDL Number	MFCD09701466

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	3
Topological Polar Surface Area	66.49 Å²
Heavy Atom Count	18
Aromatic Heavy Atoms Number	15
Fraction Csp3	0.08
Log Po/w (iLOGP)	2.04
Log Po/w (XLOGP3)	2.87
Log Po/w (WLOGP)	2.28
Log Po/w (MLOGP)	1.33
Log Po/w (SILICOS-IT)	2.64
Consensus Log Po/w	2.23
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-5.85 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	0.0 alert
Leadlikeness	0.0
Synthetic Accessibility	2.11

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