(S)-2,2-Dimethyl-N1-(6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-N3-(2,2,3,3,3-pentafluoropropyl)m

Introduction

CAS No. :	847925-91-1	MDL No. :	MFCD18384976
Formula :	C22H20F5N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OJPLJFIFUQPSJR-INIZCTEOSA-N
M.W :	469.40	Pubchem ID :	49867930
Synonyms :	RG-4733	Chemical Name :	(S)-2,2-Dimethyl-N1-(6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-N3-(2,2,3,3,3-pentafluoropropyl)malonamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	111.7
TPSA :	87.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	4.56
Log Po/w (WLOGP) :	5.01
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.36
Solubility :	0.00203 mg/ml ; 0.00000432 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.12
Solubility :	0.000359 mg/ml ; 0.000000765 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.75
Solubility :	0.00000829 mg/ml ; 0.0000000177 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.88

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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