N-(2-((4-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)carbamoyl)-4,5-dimethoxyphen

Introduction

CAS No. :	206873-63-4	MDL No. :	MFCD09837824
Formula :	C38H38N4O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGGHDPFKSSRQNS-UHFFFAOYSA-N
M.W :	646.73	Pubchem ID :	148201
Synonyms :	XR9576	Chemical Name :	N-(2-((4-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)carbamoyl)-4,5-dimethoxyphenyl)quinoline-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	48
Num. arom. heavy atoms :	28
Fraction Csp3 :	0.24
Num. rotatable bonds :	13
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	189.68
TPSA :	111.25 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.44
Log Po/w (XLOGP3) :	6.12
Log Po/w (WLOGP) :	5.46
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	6.31
Consensus Log Po/w :	5.2

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.28
Solubility :	0.000034 mg/ml ; 0.0000000526 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.24
Solubility :	0.00000374 mg/ml ; 0.0000000058 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.37
Solubility :	0.0000000003 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.39

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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