Biotin-C5-NHS Ester

Cat. No.: PI72040632

Product Details Other Identifiers Computed Properties

CAS	72040-63-2
Synonyms	2,5-Dioxopyrrolidin-1-yl 6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoate
Purity	98%
Molecular Formula	C20H30N4O6S
Molecular Weight	454.54
Molar Refractivity	125.02

Pubchem ID	83874
InChI Key	UVGHPGOONBRLCX-NJSLBKSFSA-N
MDL Number	MFCD00065502

Hydrogen Bond Donor Count	3.0
Hydrogen Bond Acceptor Count	6.0
Rotatable Bond Count	14
Topological Polar Surface Area	159.21 Å²
Heavy Atom Count	31
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.75
Log Po/w (iLOGP)	2.64
Log Po/w (XLOGP3)	0.09
Log Po/w (WLOGP)	-0.15
Log Po/w (MLOGP)	1.1
Log Po/w (SILICOS-IT)	1.64
Consensus Log Po/w	1.06
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-9.01 cm/s
Lipinski	0.0
Ghose	None
Veber	2.0
Egan	1.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	2.0 alert
Leadlikeness	2.0
Synthetic Accessibility	4.75

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