rel-4-((3aR,4S,7R,7aS)-1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(quinolin-8-

Introduction

CAS No. :	1127442-82-3	MDL No. :	MFCD18086875
Formula :	C25H19N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	409.44	Pubchem ID :	-
Synonyms :	IWR-1-endo;endo-IWR 1	Chemical Name :	rel-4-((3aR,4S,7R,7aS)-1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(quinolin-8-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	120.33
TPSA :	79.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0186 mg/ml ; 0.0000455 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.26
Solubility :	0.0226 mg/ml ; 0.0000552 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.34
Solubility :	0.000185 mg/ml ; 0.000000452 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.01

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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