Bosentan hydrate

Name: Bosentan hydrate
SKU: PI157212550
Rating: 5 (1 reviews)

Cat. No.: PI157212550

Product Details Other Identifiers Computed Properties

CAS	157212-55-0
Synonyms	4-(tert-Butyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)benzenesulfonamide hydrate
Purity	98%
Molecular Formula	C27H31N5O7S
Molecular Weight	569.63
Molar Refractivity	147.96

Pubchem ID	185462
InChI Key	SXTRWVVIEPWAKM-UHFFFAOYSA-N
MDL Number	MFCD09751188

Hydrogen Bond Donor Count	3.0
Hydrogen Bond Acceptor Count	11.0
Rotatable Bond Count	11
Topological Polar Surface Area	163.26 Å²
Heavy Atom Count	40
Aromatic Heavy Atoms Number	24
Fraction Csp3	0.26
Log Po/w (iLOGP)	3.43
Log Po/w (XLOGP3)	3.36
Log Po/w (WLOGP)	5.03
Log Po/w (MLOGP)	0.24
Log Po/w (SILICOS-IT)	3.24
Consensus Log Po/w	3.06
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-7.39 cm/s
Lipinski	2.0
Ghose	None
Veber	2.0
Egan	1.0
Muegge	2.0
Bioavailability Score	0.17
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	2.0
Synthetic Accessibility	4.51

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