tert-Butyl hexahydro-1H-pyrrolo[3,4-b]pyridine-6(2H)-carboxylate

Introduction

CAS No. :	186203-81-6	MDL No. :	MFCD11858524
Formula :	C12H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPNOEYLQBVUWGH-UHFFFAOYSA-N
M.W :	226.32	Pubchem ID :	68729079
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	70.81
TPSA :	41.57 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	3.23 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	4.1 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	5.03 mg/ml ; 0.0222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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