Methyl ((S)-1-((S)-2-(5-(4'-(2-((S)-1-((methoxycarbonyl)-L-valyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)-

Introduction

CAS No. :	1009119-65-6	MDL No. :	MFCD25541736
Formula :	C40H52Cl2N8O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVZLLUDATICXCI-JMSCDMLISA-N
M.W :	811.80	Pubchem ID :	25154713
Synonyms :	BMS-790052 dihydrochloride;EBP 883 dihydrochloride;Daclatasvir dihydrochloride	Chemical Name :	Methyl ((S)-1-((S)-2-(5-(4'-(2-((S)-1-((methoxycarbonyl)-L-valyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate dihydrochloride

Physicochemical Properties

Num. heavy atoms :	56
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.45
Num. rotatable bonds :	17
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	225.79
TPSA :	174.64 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.69
Log Po/w (WLOGP) :	6.42
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	5.22
Consensus Log Po/w :	3.98

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.26
Solubility :	0.0000045 mg/ml ; 0.0000000055 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.16
Solubility :	0.0000000561 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.45
Solubility :	0.000000289 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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