cis-tert-Butyl octahydropyrrolo[3,4-d]azepine-2(1H)-carboxylate hydrochloride

Introduction

CAS No. :	1588507-46-3	MDL No. :	MFCD20278349
Formula :	C13H25ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MECGCBQVVDFPSY-NJJJQDLFSA-N
M.W :	276.80	Pubchem ID :	74889656
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.58
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.457 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.471 mg/ml ; 0.0017 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	3.24 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.2

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

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