Ertugliflozin L-pyroglutamic acid

Name: Ertugliflozin L-pyroglutamic acid
SKU: PI1210344834
Rating: 5 (1 reviews)

Cat. No.: PI1210344834

Product Details Other Identifiers Computed Properties

CAS	1210344-83-4
Synonyms	(S)-5-Oxopyrrolidine-2-carboxylic acid compound with (1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (1:1)
Purity	99%
Molecular Formula	C27H32ClNO10
Molecular Weight	566.00
Molar Refractivity	141.25

Pubchem ID	57339449
InChI Key	YHIUPZFKHZTLSH-LXYIGGQGSA-N
MDL Number	MFCD27956909

Hydrogen Bond Donor Count	6.0
Hydrogen Bond Acceptor Count	10.0
Rotatable Bond Count	7
Topological Polar Surface Area	175.01 Å²
Heavy Atom Count	39
Aromatic Heavy Atoms Number	12
Fraction Csp3	0.48
Log Po/w (iLOGP)	3.7
Log Po/w (XLOGP3)	0.95
Log Po/w (WLOGP)	0.22
Log Po/w (MLOGP)	0.15
Log Po/w (SILICOS-IT)	3.0
Consensus Log Po/w	1.6
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-9.08 cm/s
Lipinski	3.0
Ghose	None
Veber	1.0
Egan	1.0
Muegge	2.0
Bioavailability Score	0.11
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	6.05

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