Octahydro-1H-isoindole

Introduction

CAS No. :	21850-12-4	MDL No. :	MFCD03265253
Formula :	C8H15N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ODSNARDHJFFSRH-UHFFFAOYSA-N
M.W :	125.21	Pubchem ID :	409979
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.06
TPSA :	12.03 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	2.73 mg/ml ; 0.0218 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	3.73 mg/ml ; 0.0298 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	2.84 mg/ml ; 0.0226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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

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