tert-Butyl ((1-benzylpyrrolidin-3-yl)methyl)carbamate

Introduction

CAS No. :	155497-10-2	MDL No. :	MFCD04039855
Formula :	C17H26N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MHRKPCRXBAHJGS-UHFFFAOYSA-N
M.W :	276.37	Pubchem ID :	5108694
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.69
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.189 mg/ml ; 0.000653 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.121 mg/ml ; 0.000415 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.0125 mg/ml ; 0.0000431 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.82

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

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