Br-C3-methyl ester

Name: Br-C3-methyl ester
SKU: PI4897841
Rating: 5 (1 reviews)

Cat. No.: PI4897841

Product Details Other Identifiers Computed Properties

CAS	4897-84-1
Synonyms	Methyl 4-bromobutanoate
Purity	98%
Molecular Formula	C5H9BrO2
Linear Formula	Br(CH2)3COOCH3
Molecular Weight	181.03
Molar Refractivity	35.3

Pubchem ID	107604
InChI Key	QAWFLJGZSZIZHO-UHFFFAOYSA-N
MDL Number	MFCD00041482

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	4
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	8
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.8
Log Po/w (iLOGP)	2.07
Log Po/w (XLOGP3)	1.38
Log Po/w (WLOGP)	1.33
Log Po/w (MLOGP)	1.45
Log Po/w (SILICOS-IT)	1.34
Consensus Log Po/w	1.52
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.42 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	1.75

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