Treprostinil

Cat. No.: PI81846197

Product Details Other Identifiers Computed Properties

CAS	81846-19-7
Synonyms	2-(((1R,2R,3aS,9aS)-2-Hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl)oxy)acetic acid
Purity	98%
Molecular Formula	C23H34O5
Molecular Weight	390.51
Molar Refractivity	110.03

Pubchem ID	6918140
InChI Key	PAJMKGZZBBTTOY-ZFORQUDYSA-N
MDL Number	MFCD00888847

Hydrogen Bond Donor Count	3.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	10
Topological Polar Surface Area	86.99 Å²
Heavy Atom Count	28
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.7
Log Po/w (iLOGP)	3.42
Log Po/w (XLOGP3)	4.5
Log Po/w (WLOGP)	3.58
Log Po/w (MLOGP)	2.81
Log Po/w (SILICOS-IT)	4.09
Consensus Log Po/w	3.68
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.49 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.56
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	3.0
Synthetic Accessibility	4.65

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