tert-Butyl (1,2,3,4-tetrahydroquinolin-3-yl)carbamate

Introduction

CAS No. :	219862-14-3	MDL No. :	MFCD02181058
Formula :	C14H20N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GAURNOYXRZQBNV-UHFFFAOYSA-N
M.W :	248.32	Pubchem ID :	4460996
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.89
TPSA :	50.36 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.212 mg/ml ; 0.000852 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0942 mg/ml ; 0.000379 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0245 mg/ml ; 0.0000989 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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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