4,5,6,7-Tetrahydro-2H-isoindole

Introduction

CAS No. :	51649-35-5	MDL No. :	MFCD12923767
Formula :	C8H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JSHOAZBZHHEGHI-UHFFFAOYSA-N
M.W :	121.18	Pubchem ID :	11788296
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.22
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.581 mg/ml ; 0.0048 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	1.08 mg/ml ; 0.00888 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.26 mg/ml ; 0.00215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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