N-Boc-2-pyrroline

Introduction

CAS No. :	73286-71-2	MDL No. :	MFCD03839942
Formula :	C9H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DCVICHWBECIALB-UHFFFAOYSA-N
M.W :	169.22	Pubchem ID :	10844857
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.31
TPSA :	29.54 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	1.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	3.48 mg/ml ; 0.0206 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	2.61 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	30.0 mg/ml ; 0.177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P273-P301+P310-P305+P351+P338	UN#:	2810
Hazard Statements:	H227-H301-H315-H319-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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