N-(4-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-5-methoxy-9-oxo-9,10-dihydroacr

Introduction

CAS No. :	143664-11-3	MDL No. :	MFCD00912604
Formula :	C34H33N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSFCMRGOZNQUSW-UHFFFAOYSA-N
M.W :	563.64	Pubchem ID :	119373
Synonyms :	GG918;GF120918;GW120918;GW0918	Chemical Name :	N-(4-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-5-methoxy-9-oxo-9,10-dihydroacridine-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.24
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	169.3
TPSA :	92.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.73
Log Po/w (XLOGP3) :	5.55
Log Po/w (WLOGP) :	4.84
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	6.64
Consensus Log Po/w :	4.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.7
Solubility :	0.000114 mg/ml ; 0.000000202 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.26
Solubility :	0.0000309 mg/ml ; 0.0000000548 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.42
Solubility :	0.0000000021 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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