(S)-tert-Butyl 2-(3-amino-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetate

Introduction

CAS No. :	109010-60-8	MDL No. :	MFCD03426719
Formula :	C16H22N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTEDVVHLTMELTB-LBPRGKRZSA-N
M.W :	290.36	Pubchem ID :	6350624
Synonyms :		Chemical Name :	(S)-tert-Butyl 2-(3-amino-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.32
TPSA :	72.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.637 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.419 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.105 mg/ml ; 0.000363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.08

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

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