(R)-2-(2-Hydroxy-3-((4-(3-oxomorpholino)phenyl)amino)propyl)isoindoline-1,3-dione

Introduction

CAS No. :	446292-07-5	MDL No. :	MFCD11977664
Formula :	C21H21N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKFVSMPWXAASIQ-MRXNPFEDSA-N
M.W :	395.41	Pubchem ID :	11516758
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.25
TPSA :	99.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.6 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.883 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00481 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

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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