(R)-2-((R)-3-(Benzo[d][1,3]dioxol-5-yl)-3-(6-methoxynaphthalene-2-sulfonamido)propanamido)-3-(4-(((2

Introduction

CAS No. :	464930-42-5	MDL No. :	MFCD09260115
Formula :	C42H53ClN4O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	793.41	Pubchem ID :	-
Synonyms :		Chemical Name :	(R)-2-((R)-3-(Benzo[d][1,3]dioxol-5-yl)-3-(6-methoxynaphthalene-2-sulfonamido)propanamido)-3-(4-(((2R,6S)-2,6-dimethylpiperidin-1-yl)methyl)phenyl)-N-isopropyl-N-methylpropanamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	55
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.43
Num. rotatable bonds :	16
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	221.01
TPSA :	134.89 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.37
Log Po/w (WLOGP) :	7.37
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	5.77
Consensus Log Po/w :	4.7

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.64
Solubility :	0.00000181 mg/ml ; 0.0000000023 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.03
Solubility :	0.0000000737 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.28
Solubility :	0.0000000042 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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