cis-Octahydro-1H-isoindole hydrochloride

Introduction

CAS No. :	161829-92-1	MDL No. :	MFCD09026400
Formula :	C8H16ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CLQIZUYXKFTUEB-KVZVIFLMSA-N
M.W :	161.67	Pubchem ID :	45357936
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	50.02
TPSA :	12.03 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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.655 mg/ml ; 0.00405 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.711 mg/ml ; 0.0044 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	3.66 mg/ml ; 0.0226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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