1,4-Dihydro-1,4-methanonaphthalene

Cat. No.: PI4453901

Product Details Other Identifiers Computed Properties

CAS	4453-90-1
Purity	98%
Molecular Formula	C11H10
Linear Formula	CHCHCH(CH2)CHC(CHCHCHCHC)
Molecular Weight	142.20
Molar Refractivity	46.09

Pubchem ID	97391
InChI Key	IEGYXSAHRKJELM-UHFFFAOYSA-N
MDL Number	MFCD00213597

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	0.0
Rotatable Bond Count	0
Topological Polar Surface Area	0.0 Å²
Heavy Atom Count	11
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.27
Log Po/w (iLOGP)	2.21
Log Po/w (XLOGP3)	2.91
Log Po/w (WLOGP)	2.83
Log Po/w (MLOGP)	4.28
Log Po/w (SILICOS-IT)	2.87
Consensus Log Po/w	3.02
GI Absorption	Low
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.1 cm/s
Lipinski	1.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	2.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	3.26

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