5-Aminoisoindolin-1-one

Introduction

CAS No. :	222036-66-0	MDL No. :	MFCD10000828
Formula :	C8H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGJCJWXNNDARPQ-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	21956239
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.8
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	0.09
Log Po/w (WLOGP) :	-0.01
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	8.95 mg/ml ; 0.0604 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	23.4 mg/ml ; 0.158 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.459 mg/ml ; 0.0031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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