3-Acetylaniline

Name: 3-Acetylaniline
SKU: PI99036
Rating: 5 (1 reviews)

Cat. No.: PI99036

Product Details Other Identifiers Computed Properties

CAS	99-03-6
Synonyms	1-(3-Aminophenyl)ethanone
Purity	98%
Molecular Formula	C8H9NO
Molecular Weight	135.16
Molar Refractivity	41.04

Pubchem ID	7417
InChI Key	CKQHAYFOPRIUOM-UHFFFAOYSA-N
MDL Number	MFCD00007796

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	1.0
Rotatable Bond Count	1
Topological Polar Surface Area	43.09 Å²
Heavy Atom Count	10
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.12
Log Po/w (iLOGP)	1.25
Log Po/w (XLOGP3)	0.83
Log Po/w (WLOGP)	1.48
Log Po/w (MLOGP)	1.12
Log Po/w (SILICOS-IT)	1.44
Consensus Log Po/w	1.22
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.54 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	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.0

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