(S,R,S)-AHPC monohydrochloride

Cat. No.: PI1448189807

Product Details Other Identifiers Computed Properties

CAS	1448189-80-7
Synonyms	(2S,4R)-1-((S)-2-Amino-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide hydrochloride ,
Purity	98%
Molecular Formula	C22H31ClN4O3S
Molecular Weight	467.02
Molar Refractivity	128.83

Pubchem ID	118864076
InChI Key	JYRTWGCWUBURGU-MSSRUXLCSA-N

Hydrogen Bond Donor Count	3.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	8
Topological Polar Surface Area	136.79 Å²
Heavy Atom Count	31
Aromatic Heavy Atoms Number	11
Fraction Csp3	0.5
Log Po/w (iLOGP)	0.0
Log Po/w (XLOGP3)	2.86
Log Po/w (WLOGP)	2.34
Log Po/w (MLOGP)	0.64
Log Po/w (SILICOS-IT)	3.27
Consensus Log Po/w	1.82
GI Absorption	High
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-7.12 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	1.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	2.0
Synthetic Accessibility	4.39

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