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Methyl N-[(1S)-1-[[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-1H-benzimidazol-6-yl]-2-naphthalenyl]-1H-imidazol-2-yl]-1-pyrrolidinyl]carbonyl]-2-methylpropyl]carbamate dihydrochloride

Methyl N-[(1S)-1-[[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-1H-benzimidazol-6-yl]-2-naphthalenyl]-1H-imidazol-2-yl]-1-pyrrolidinyl]carbonyl]-2-methylpropyl]carbamate dihydrochloride

Cat. No.: PI1303533814

Product Details Other Identifiers Computed Properties

CAS	1303533-81-4
Purity	95%
Molecular Formula	C42H52Cl2N8O6
Molecular Weight	835.81
Molar Refractivity	235.36

Pubchem ID	71665718
InChI Key	JYLMWUZJMRNMDA-SPRBZRACSA-N

Hydrogen Bond Donor Count	4.0
Hydrogen Bond Acceptor Count	8.0
Rotatable Bond Count	16
Topological Polar Surface Area	174.64 Å²
Heavy Atom Count	58
Aromatic Heavy Atoms Number	24
Fraction Csp3	0.43
Log Po/w (iLOGP)	0.0
Log Po/w (XLOGP3)	7.7
Log Po/w (WLOGP)	7.06
Log Po/w (MLOGP)	2.3
Log Po/w (SILICOS-IT)	5.7
Consensus Log Po/w	4.55
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-5.93 cm/s
Lipinski	2.0
Ghose	None
Veber	2.0
Egan	2.0
Muegge	4.0
Bioavailability Score	0.17
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	3.0
Synthetic Accessibility	6.61

* Our products are for research use only.

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